lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(SCC(O)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: WPKVBEPEJQTIOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.42, ALogP 4.01, HBA 5, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: YOLOTULADPNFSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.44, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZQTZPLBOYPGOAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 5.44, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CCCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: FNYUGOLRFARJMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.53, ALogP 5.83, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): C=CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LCONSBRXPFJCFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.48, ALogP 5.22, HBA 5, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): COCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: ZIZSHSPAAJIYOD-XKZIYDEJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of rhFGF2-induced cellular proliferation of HUVEC
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.5, ALogP 4.83, HBA 4, HBD 3, PSA 100.65, QED 0.45
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O
InChIKey: ZSZUYRXDNLQVAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.45, ALogP 4.12, HBA 6, HBD 2, PSA 102.29, QED 0.44
Compound (SMILES): COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: MXNLHAGXHFWJTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.54, ALogP 6.1, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: CWQIBOADRQLLDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 7.08, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): CCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: WMDITBUCSIRSPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 5.3, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: LMAFXMUKSGANBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.54, ALogP 7.36, HBA 5, HBD 1, PSA 64.99, QED 0.18
Compound (SMILES): Cc1cc(SCC(C)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: PBXINEIAHPXNFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.45, ALogP 5.28, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MYJXROCQWAHVTL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.5, ALogP 5.61, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LWBVIUDQBHYATP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 5.91, HBA 5, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: VTRLOGBNKIHDOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.4, ALogP 4.34, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N=NN(C)CO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CRNMRKUVIVTISX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.52, ALogP 4.72, HBA 8, HBD 3, PSA 127.99, QED 0.19
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S+]([O-])c1ccc(OCC(=O)O)c(C)c1
InChIKey: NIFQJGGFYUGBGD-WYXXSATOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.07, HBA 5, HBD 1, PSA 88.05, QED 0.51
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
InChIKey: MOYBWNXSKZNSDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.54, ALogP 6.23, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCOCC1
InChIKey: YFXYLXOHDNYDNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.35, ALogP 2.35, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): C=CC/C(=C\COP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: MNQQHQBXRZHHJO-IUBLYSDUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.39, ALogP 5.07, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)O)C(C)(C)C
InChIKey: QMJPRCONYFSJIH-ADPXBSPTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.43, ALogP 5.54, HBA 2, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)O)CC=C(C)C
InChIKey: WVVHHGHQAUECIR-PYPMKZSKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.44, ALogP 5.85, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: GPMRXZGONZWHOX-LCYFTJDESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.19, ALogP 3.66, HBA 3, HBD 2, PSA 72.19, QED 0.38
Compound (SMILES): CNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: CXYHGYFGSIYHFF-UVTDQMKNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.22, ALogP 3.92, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): CCCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: BWGOHMRTABFJSA-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2L expressed in Xenopus oocytes assessed as potentiation of GABA currents
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: MZWNWTVGHFVCBO-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(NC1CC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: OIYPVGAAAPRMOJ-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.26, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): O=C(NC1CCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: AXYHLEZXFURTOP-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.28, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(NC1CCCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: RSQLQLXLMFIJEH-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.31, ALogP 5.23, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): CCC(CC)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: TYETXZTUVIKLFD-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.33, ALogP 5.48, HBA 3, HBD 2, PSA 58.2, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: WOXFPACRGTYYBT-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)C(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: USROYZUBSQTDNW-PDGQHHTCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.33, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.28
Compound (SMILES): CCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: ZBCKRZKCFVJDAC-PTNGSMBKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.24, ALogP 4.31, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: LEZKBUPOVDJOKP-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.4, ALogP 1.97, HBA 6, HBD 2, PSA 97.79, QED 0.83
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N=NN(C)CO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CRNMRKUVIVTISX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.52, ALogP 4.72, HBA 8, HBD 3, PSA 127.99, QED 0.19
Compound (SMILES): NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: GPMRXZGONZWHOX-LCYFTJDESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.19, ALogP 3.66, HBA 3, HBD 2, PSA 72.19, QED 0.38
Compound (SMILES): CNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: CXYHGYFGSIYHFF-UVTDQMKNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.22, ALogP 3.92, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): CCCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: BWGOHMRTABFJSA-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2L expressed in Xenopus oocytes assessed as potentiation of GABA currents
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: MZWNWTVGHFVCBO-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(NC1CC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: OIYPVGAAAPRMOJ-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.26, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): O=C(NC1CCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: AXYHLEZXFURTOP-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.28, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(NC1CCCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: RSQLQLXLMFIJEH-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.31, ALogP 5.23, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): CCC(CC)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: TYETXZTUVIKLFD-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.33, ALogP 5.48, HBA 3, HBD 2, PSA 58.2, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: WOXFPACRGTYYBT-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)C(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: USROYZUBSQTDNW-PDGQHHTCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.33, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.28
Compound (SMILES): CCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: ZBCKRZKCFVJDAC-PTNGSMBKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.24, ALogP 4.31, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YSSDLRQAOJLLFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: LTKKMSORNDRROD-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): c1ccc(-c2cccc3c2OCC(C2=NCCN2)O3)cc1
InChIKey: MQSPJCMZCOHHPI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1
InChIKey: MOEPMTDKDUFBNH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2ccc3c(c2)OC(C2=NCCN2)CO3)cc1
InChIKey: CENDKGWAICPCEX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2cccc3c2OC(C2=NCCN2)CO3)cc1
InChIKey: LOGUSYSMQQMCJG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): COC1(C2=NCCN2)COc2cccc(-c3ccccc3)c2O1
InChIKey: TVDZYHOTHAFPBR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.35, ALogP 2.47, HBA 5, HBD 1, PSA 52.08, QED 0.95
Compound (SMILES): CN(C)Cc1ccccc1C(O)c1ccc(Cl)c(Cl)c1
InChIKey: JKBJIWKBKAEYBB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.22, ALogP 4.14, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN(C)Cc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RYTIZBPXUHTIDS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.21, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CNCc1ccccc1Cc1ccc(SC)cc1
InChIKey: GVAGNJNCGNKLIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 257.4, ALogP 3.72, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CSc1ccc(Cc2ccccc2CN(C)C)cc1
InChIKey: QBOITYXCKDGUNE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.43, ALogP 4.06, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3cccc(Cl)c3)c2n1
InChIKey: IFEOEIUGSUDPPW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1
InChIKey: JGJYMHKQTUZDAV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.9, ALogP 4.03, HBA 5, HBD 0, PSA 57.74, QED 0.67
Compound (SMILES): COc1ccc(Cc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: OWIUZHNSDNFERG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.87, HBA 5, HBD 0, PSA 63.73, QED 0.62
Compound (SMILES): CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.29, ALogP 1.99, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): CNCc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: GJORZJNPTHLFPB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.35, ALogP 4.58, HBA 2, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JIIHYINDBVZYIB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(C(F)(F)F)c1
InChIKey: TVYXGLWTICSLOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.37, ALogP 4.92, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Sc1cccc(Cl)c1
InChIKey: IRKCYPUGOBXCFU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CSc1ccc(Sc2ccccc2CN(C)C)cc1
InChIKey: DVFKWYNNNBWGRC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 289.47, ALogP 4.62, HBA 3, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N#Cc1ncc2cc(CNc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: GRDSFPVSILXSFF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.48, ALogP 4.89, HBA 5, HBD 1, PSA 66.53, QED 0.68
Compound (SMILES): CN(Cc1cc2cnc(C#N)nc2n1CCC1CCCCC1)c1ccccc1
InChIKey: AQIXEIGNFOLLPK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.91, HBA 5, HBD 0, PSA 57.74, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: WBNACPGGAULOOJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.85, HBA 5, HBD 0, PSA 63.73, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1
InChIKey: AQSMXTCYTUNCFB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.45, ALogP 4.25, HBA 6, HBD 0, PSA 76.62, QED 0.66
Compound (SMILES): N#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1
InChIKey: VMIIBGSXMXRAEG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.52, ALogP 4.96, HBA 6, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: Cytochrome P450 3A43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB55
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: WEFKYTFPJRTGKU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 459.57, ALogP 4.42, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: NAOXUXMOYDUMFJ-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.59, ALogP 4.81, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1
InChIKey: ZBEWUYNNNHETOS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.54, ALogP 4.09, HBA 4, HBD 2, PSA 68.16, QED 0.6
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: FTPFTSZCIOVABV-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.68, ALogP 3.62, HBA 5, HBD 3, PSA 59.64, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21
InChIKey: RIIYKHQJSKRYKG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.35, ALogP 0.03, HBA 9, HBD 3, PSA 136.78, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-MRVPVSSYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21
InChIKey: CUAJADFGIOFJQT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 342.36, ALogP 0.13, HBA 9, HBD 2, PSA 127.99, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21
InChIKey: GRMVBDUZCLNCGD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21
InChIKey: FIFFDYNJQGROBO-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.39, ALogP 1.46, HBA 9, HBD 2, PSA 116.91, QED 0.71
Compound (SMILES): CS(=O)(=O)Oc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: SAUWQAUYYQRKAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.71, ALogP 4.69, HBA 6, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: JVGOJMPFDKELFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 501.69, ALogP 4.15, HBA 6, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: NQNRCHXTCUMIPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.64, ALogP 3.03, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(C)CC3)nc3ccccc23)c(OC)c1
InChIKey: MPJIOZBXWSKSNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.73
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZXPVZPKWXXNARI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccc(F)cc1-2
InChIKey: ZKRHBPHZPPNOHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 313.38, ALogP 1.76, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma1 opioid receptor
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: YDNYUMZDXCVVRT-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.4, ALogP 1.54, HBA 8, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cocc21)C(=O)O
InChIKey: CAXDSUJFJPXUEH-YFKPBYRVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.19, ALogP -1.31, HBA 6, HBD 3, PSA 131.32, QED 0.61
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21
InChIKey: LXUZPJDXRCSLIZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO
InChIKey: RWKFWKPIQLFUQP-OQBIKMBDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-XLIONFOSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-YLJYHZDGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-XLIONFOSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-MOPGFXCFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-RTBURBONSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nncc2cc(-c3c(C)ccc4c(NC5CC5)noc34)ccc12
InChIKey: PQVHRPXGPBDRRS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.49, ALogP 6.3, HBA 5, HBD 1, PSA 63.84, QED 0.38
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: BQZUAHKGFIUDFA-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.5, ALogP 4.55, HBA 7, HBD 1, PSA 76.31, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
InChIKey: XNOPUGWJDVUCJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: CKXSTCOOOXXOLA-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.86, ALogP 2.06, HBA 8, HBD 3, PSA 96.09, QED 0.64