lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: XISXDNOGOLBYIS-YZSDQEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 6.06 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.98, ALogP 2.27, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])co2)c2cc(Cl)ccc12.[Na+]
InChIKey: KGHTUVPKCXTYNR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 318.76, ALogP 4.17, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: TYRFFCXDCSRBCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.5, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: GIYGDACJXMLIID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(Cc3ccc(C#N)c4ccccc34)c(=O)c21
InChIKey: MUFOTJYSFCKGKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: XHANIROKGXHRNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl
InChIKey: HXRBMSYXIBQMRR-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 584.01, ALogP 4.75, HBA 7, HBD 2, PSA 85.49, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)CC1
InChIKey: TXMFDCBUCAKVTF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: NOVRKZNBTPUNRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.61, ALogP 5.9, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): CCCOC(=O)N1CCC(C(=O)O)=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: VMEIKRBUQFUYSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.58, ALogP 5.45, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: DFFWGGJNBZJCEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11-beta-HSD1 by SPA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.46, ALogP 4.64, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Cc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: PMAQQQXIDZRDOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 by double reciprocal plot analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.39, ALogP 3.31, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIKey: VFTQRHWULYJKCI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 271.41, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): C1CCCn2c(nnc2C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KTYRDCHIMJKQQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 285.44, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: KJBXOWKVXHJXGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 515.44, ALogP 3.81, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4s3)ccc2Cl)c1
InChIKey: VPPLBZFNSZPKNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.76, ALogP 7.5, HBA 5, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: PHGQFDGZFPQJNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.44, ALogP 4.57, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4ccccc4s3)ccc2Cl)c1
InChIKey: MGLVBVHKXIGSHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 79.24 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.31, ALogP 6.85, HBA 5, HBD 0, PSA 55.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: AOIKBWIBFXPPRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 517.39, ALogP 5.03, HBA 6, HBD 0, PSA 96.7, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC(C)(C)N1[O]
InChIKey: PXVRVFIJDZLVNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1[O]
InChIKey: OGPGDXJNUSGCSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.98, ALogP 2.64, HBA 4, HBD 3, PSA 107.36, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#C[Si](C)(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: RDYPNVDYKVTREJ-YZSDQEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.09
Compound (SMILES): C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21
InChIKey: ZEPKFVIFLHUZKL-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.57, ALogP 3.47, HBA 9, HBD 1, PSA 103.56, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC(C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MTSLDTODTZFOKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.5, ALogP 2.18, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SPDVKAGTBUKKTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.47, ALogP 1.79, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-RBDMOPTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: DLOPBVUKEBCWFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.54, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCc3ccccc3)C2)c1
InChIKey: GWELIVAUXVQTDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 552.63, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(c3nccc(C(F)(F)F)n3)C2)c1
InChIKey: JBDJCTCTEBLBKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 564.56, ALogP 5.91, HBA 7, HBD 1, PSA 101.58, QED 0.27
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: NFVXLHJYXFZJIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 by double reciprocal plot analysis
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 379.42, ALogP 3.4, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C)N(CC(=O)N1CCCC(c3ccccc3)C1CN1CCCC1)C(=O)CO2
InChIKey: BZSFGIPFIXKNRM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.61, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)c(Cl)c1
InChIKey: PCUWRGFJGCYISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 525.8, ALogP 5.73, HBA 6, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2F)CC(C)(C)N1[O]
InChIKey: UQGWOFDJDGGYOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.53, ALogP 2.13, HBA 4, HBD 3, PSA 107.36, QED 0.67
Compound (SMILES): CC1(C)CC(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: HDPJBOUSQSOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.59, ALogP 1.71, HBA 4, HBD 3, PSA 107.36, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=S)Nc2cccc(S(N)(=O)=O)c2)CC(C)(C)N1[O]
InChIKey: JSZPRBQUPHQWPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration stopped-flow assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 385.54, ALogP 1.99, HBA 4, HBD 3, PSA 107.36, QED 0.69
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(C(F)(F)F)ccc12.[Na+]
InChIKey: ONHNGAHUZXYJAX-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 368.38, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: ZPPVPTRSLJZYRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.95, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIKey: NYLACAAEFWBUQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 1.77, HBA 5, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: RHKQQHPQMQOKLJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.53, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIKey: JYSIWWVOXFISJK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.41, ALogP 1.81, HBA 6, HBD 0, PSA 96.65, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: QBYHIWHXBCPYCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.58, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHUWYUPGBKXSBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.59, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: GUAYRGLBYUIBCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.56, ALogP 2.71, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SAJLLMGPNQDUBM-BRPLTFKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)Oc3ccccc3)CCC2CC(=O)O)c1
InChIKey: IIGKUFIQZADLCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 540.62, ALogP 6.35, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2CC(=O)O)c1
InChIKey: IMJNPIXMADXNLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 520.63, ALogP 5.94, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): c1ccn2c(-c3ccnc(NC4CCNCC4)n3)cnc2c1
InChIKey: UXCXWHJKLDAMIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 294.36, ALogP 1.96, HBA 6, HBD 2, PSA 67.14, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)Oc3ccccc3)C2)c1
InChIKey: YWFYFXSFZPEXLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.6, ALogP 6.4, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: WYXZDIRWTKEHGJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.42, ALogP 2.96, HBA 7, HBD 2, PSA 131.3, QED 0.51
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: SYNTYRNKHJSTLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.44, ALogP 4.59, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: HFKOPAUXFQJXCN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 518.44, ALogP 3.83, HBA 5, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Br)ccc12.[Na+]
InChIKey: VNIOXXKKXALQPN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 379.28, ALogP 4.75, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): C#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: LUOMIGGBSDWMMY-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 452.9, ALogP 1.1, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: VAJPOKTVLOMVIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2(C)C)cc1
InChIKey: SGFIKAGTGLWQMY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21
InChIKey: ZEPKFVIFLHUZKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 5607 nM (pChEMBL 5.25)
Descriptors: MW 493.57, ALogP 3.47, HBA 9, HBD 1, PSA 103.56, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: DAJKQJMXMSAPCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.86, ALogP 2.55, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: JEDMJGUYLWTGKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: VJVLLYXNCKJIIY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 2.21, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1Cl
InChIKey: BUONDJSCFQDMKL-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 568.01, ALogP 5.77, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZHZOQUQDUAAVIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 418.56, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: NMLQEDQDZYWDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.61, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-UCNVEGJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: PBQCEEAEDZVCNH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.61, ALogP 6, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: AESPUDBVEVJROB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: XIUDSCBTVUHYMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 506.6, ALogP 5.55, HBA 6, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: VAPFYVRZDCWUAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.5, ALogP 4.55, HBA 5, HBD 0, PSA 45.25, QED 0.49
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: FMVGOCSAVOSOBY-DHTGQPOCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.38, ALogP 1.09, HBA 10, HBD 4, PSA 143.65, QED 0.24
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2ccccc12.[Na+]
InChIKey: VKCDXDVHQVWUKA-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 300.38, ALogP 3.98, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)nn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: JOAPVBJGWDLSMU-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.55, ALogP 2.15, HBA 9, HBD 1, PSA 107.75, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BNPWQWJVBHTYKU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.27, ALogP 3.92, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RUHSIDVLGJUHKC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): CC(C(O)c1ccc(N)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: JYSPUXVXLLZVOP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.47, ALogP 3.65, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: RCWPZOXXFWBBOR-SAWYMBPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.47, ALogP 4.57, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DARUPYPUJIPCQB-NYSBEXSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 469.45, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)ccc1Br
InChIKey: YCUXLBRKJVWVHW-DNVKUUNQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.51, ALogP 5.21, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HEVLHKWIATUOPS-NYSBEXSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 485.44, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: RDTAHMIMQLRAMR-UHFFFAOYSA-N
Target: GTPase NRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01111
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 299.77, ALogP 2.43, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: NAMQQRIYZTTYCJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 313.79, ALogP 2.82, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: POTOMCOFEWNITE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.65, ALogP 6.02, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: KIAYYQXSCFRAQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZGGCVDLJPIVYGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 504.5, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): CCC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JOSPPBBPKVWYPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: HAKJUVBTRWXTRU-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [N-methyl-3H]scopolamine from human recombinant muscarinic receptor M1 expressed in CHO cell membrane
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.53, ALogP 1.84, HBA 9, HBD 1, PSA 107.75, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ZVOUEDZXAGJSST-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: XCGUEGNMUWVFAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cc1cccc([C@@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)c1
InChIKey: OSDVUWDMBUJPMG-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): Cc1cccc([C@H]2COc3cc4[nH]c(=O)cc(C(F)(F)F)c4cc3N2CC(F)(F)F)c1
InChIKey: OSDVUWDMBUJPMG-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.36, ALogP 5.36, HBA 3, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](c1ccccc1)N3CC(F)(F)F
InChIKey: MDOUYWPWXICVMI-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: CFJFLGFKZVSNPA-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Binding affinity to Helicobacter pylori MurI by protein fluorescence binding assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.96, ALogP 3.43, HBA 9, HBD 0, PSA 103.43, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21
InChIKey: NNZDBCPMOOEFTE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Binding affinity to Helicobacter pylori MurI by protein fluorescence binding assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 0, PSA 74.71, QED 0.42
Compound (SMILES): c1ccc(Oc2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1
InChIKey: XGJQODFEQXTHJO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.48, ALogP 6.29, HBA 6, HBD 1, PSA 59.93, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCNCC1
InChIKey: RJBNLDIMJDGXNV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.57, ALogP 3.09, HBA 8, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)Cc2ccccc2)c1
InChIKey: JRHSRYQBHPEYGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.38, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIKey: AJSTYDSDEMNGQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.4, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: RGJJVFKNBSTCCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: BFPVIFSFUVSFRI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 501.46, ALogP 4.43, HBA 5, HBD 0, PSA 59.81, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ANTFYLRHYKKIKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SYQSWNRTYTVMSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](c1ccccc1)N3CC(F)(F)F
InChIKey: MDOUYWPWXICVMI-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ONBIFHXEZPQLAZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.48, ALogP 4.28, HBA 4, HBD 0, PSA 53.51, QED 0.6
Compound (SMILES): CSCC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UCKVADMQPRWORX-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 426.38, ALogP 4.43, HBA 4, HBD 1, PSA 45.33, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CC(F)(F)F)N3CC(F)(F)F
InChIKey: XWSYBNSDPUSWMW-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.26, ALogP 4.63, HBA 3, HBD 1, PSA 45.33, QED 0.7