lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
InChIKey: FJJRVJOTLKWVLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12
InChIKey: XGLISBDQVHVZBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: DLYJSXYMPVWHJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): C#CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: WVZOHGLIFIHKRP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.99, ALogP 1.88, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HJXIYSAOVDGJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.58, ALogP 1.62, HBA 8, HBD 2, PSA 133.39, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOEBEGRTAQZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: LXOGAZPEZNPKKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 1.65, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: JKBIJOCWXVYBKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.46, ALogP 1.27, HBA 6, HBD 2, PSA 120.92, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: CXBCJNQNUZOTQH-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 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: IXOAENMOEOORFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.49, ALogP 1.66, HBA 6, HBD 2, PSA 120.92, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: XBLGRIMBLMBXMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 522.63, ALogP 2.43, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 24693.1 nM (pChEMBL 4.610000133514404)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1
InChIKey: LBPSWVGVKWEHLP-IWHLBADBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.14, ALogP 5.46, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CCCN(C)C)c2ccccc12
InChIKey: MYIMRONQBLZJFI-DYTRJAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human U2OS cells pretreated for 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.59, ALogP 4.98, HBA 4, HBD 1, PSA 61.06, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human DDR2 by Ambit assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): CCC#CCOc1cc(COc2ccccc2C(F)(F)F)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JHRKYWUIHPQPLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JPEYVXVKOZZIGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.08, ALogP 7.2, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2C)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HWWFJGCGTRFFHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.1, ALogP 7.51, HBA 5, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): CC(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KDLLHJVVUKOKAC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.54, ALogP 4, HBA 6, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KSWYJUIFHPSZOL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.56, ALogP 4.17, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)CC1
InChIKey: VTOXWJFHHUSEIN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.55, ALogP 3.92, HBA 6, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CC(O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WMJOBCUAFQWMLG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.56, ALogP 3.14, HBA 7, HBD 2, PSA 85.61, QED 0.46
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4CC3)CC2)Oc2ccccc21
InChIKey: FZSIIVFTLMHKAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)CC1)O2
InChIKey: KMQZBSVCYFOFTL-WOJBJXKFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 482.6, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: IVGXYCULZLFXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 571.62, ALogP 6.97, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): c1ccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)nc1
InChIKey: HVCKRXNCZNJASA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21
InChIKey: IQOLDUIYVMZEKG-VWNXMTODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: WHHQPBQWWSSETM-QUCCMNQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 3.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: WCYAHHRDZBUIGB-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
InChIKey: DMZNDLZAGFMTCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): CCC#CCOc1cc(CNc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KHAMFOORFHTJFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 569.65, ALogP 7.6, HBA 5, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COC2CCOCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCKPNGWVLHEGFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.65, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KAECBKOTTYPVDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.65, ALogP 6.43, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: XENYHKPTFFTRLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.63, ALogP 5.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]DPDPE from delta-opioid receptor in guinea pig brain membranes after 30 mins by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human cloned kappa opioid receptor assessed as inhibition of 50 nM U50488H-stimulated GTPgammaS binding by cell based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6-mediated metabolism of dextromethorphan in human liver microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4ccccc34)CC2)nc1
InChIKey: PZHMWEYKHTVOIV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.48, ALogP 3.95, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1
InChIKey: UWCQBFHABOTGRR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Cl)cc4)c4ccccc34)CC2)nc1
InChIKey: HZYOJTRPVYPKHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: FEGUPQZONWIBEH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.5, ALogP 3.69, HBA 7, HBD 0, PSA 92.73, QED 0.49
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOP stably expressed in CHO cell membrane
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOP stably expressed in CHO cell membrane assessed as [35S]GTPgammaS binding
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human cloned kappa opioid receptor assessed as inhibition of 50 nM U50488H-stimulated GTPgammaS binding by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
InChIKey: PHNZIIMWDVXPGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 539.45, ALogP 6.16, HBA 8, HBD 2, PSA 94.69, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)CC2)nc1
InChIKey: HHXPOXSFJXKWIY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 474.49, ALogP 4.83, HBA 6, HBD 0, PSA 68.94, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: MFFKXBCWGKLRSA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.53, ALogP 3.6, HBA 8, HBD 0, PSA 95.24, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(=O)O)cc4)c4ccccc34)CC2)nc1
InChIKey: AOFZFQXTMXXBDW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.5, ALogP 3.51, HBA 7, HBD 1, PSA 106.24, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QGEYSRVCRYCOOT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: OVRNSWPIJUFVHN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: inhibition of human recombinant MMP9 catalytic domain
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 455.54, ALogP 2.52, HBA 7, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): C[C@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1
InChIKey: ISXNBYFYHJAITP-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-LJQANCHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIKey: AOYORYCIQQUHIQ-IBGZPJMESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.52, ALogP 4.2, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): Nc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MWGDCDYWKZHXBL-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: BRJFZCXWKYXAOE-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C=O)CC3)cc2)c2ccccc2n1
InChIKey: DVAPUVGZYOTZOY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: inhibition of human recombinant MMP9 catalytic domain
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.55, ALogP 2.39, HBA 7, HBD 2, PSA 125.9, QED 0.3
Compound (SMILES): N#Cc1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZCBPOKGVMMAGFY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 5.48, HBA 4, HBD 0, PSA 52.81, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: GYIIAGMRYYSGSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: SACCJQYKNINQME-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.05, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCC(c3cn(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: UHDWNJLWTHGBCP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.51, ALogP 5.34, HBA 4, HBD 0, PSA 44.85, QED 0.47
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UQWUDXYPYWXKKT-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: RMYJBERGSQNQGT-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 474.47, ALogP 2.28, HBA 8, HBD 4, PSA 180.93, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MYXWNFHCAASTKL-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4occc34)CC2)nc1
InChIKey: SBGNBKAOBXLSTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccoc34)CC2)nc1
InChIKey: QJUIBOLEMOFYRT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.44, ALogP 4.55, HBA 6, HBD 0, PSA 58.29, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4[nH]cnc34)CC2)nc1
InChIKey: XPUXVKSBEIUMDI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.45, ALogP 3.68, HBA 6, HBD 1, PSA 73.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
InChIKey: RPIALZPTIFOQGC-CXLNPQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease V82A mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate after 5 mins by spectrophotometry
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 601.72, ALogP 2.23, HBA 8, HBD 3, PSA 143.5, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: ISNVDXVHWSVHMS-UHFFFAOYSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GUCIZQSDEMEOAP-UHFFFAOYSA-L
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 1.86, HBA 9, HBD 5, PSA 206.95, QED 0.21
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
InChIKey: ABOWEPDTQXMFNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.41, ALogP 4.43, HBA 3, HBD 1, PSA 29.33, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2c[nH]c(=O)[nH]c2=O)cn2c(C)c(C)nc12
InChIKey: QSPSYONCWQHOSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.46, ALogP 3.22, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KKHVMQXDZXAZND-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Cl)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VVUXDFLGOLNVTN-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 472.86, ALogP 3.39, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12
InChIKey: LAFOUUWSNUQMPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 376.5, ALogP 4.7, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cccn2)cn2c(C)c(C)nc12
InChIKey: NVTYARUVRYHLSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 345.45, ALogP 4.37, HBA 5, HBD 1, PSA 47.15, QED 0.6
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: NMKSBEVTNZMDAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccccn2)cn2c(C)c(C)nc12
InChIKey: CGEKXOQYPSFQKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.47, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: YCAMYJGGAXTJHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 3.76, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZHWWUNQUSCAJKE-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OOCZYZNDKCLOHE-OUGPXSNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1022.18