lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-LHSJRXKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCC[C@@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-YGRLFVJLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-HZMBPMFUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-QMTHXVAHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-IINYFYTJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 56420 nM (pChEMBL 4.25)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): Oc1cc(O)cc([C@@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Oc1cc(O)cc([C@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AMZSIFYUTBMXDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PBGXLTDXYAQRQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PGMNREGYAOBCRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.49, ALogP 5.47, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HXLPZGNZHMZDIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.54, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: ADFJDYBYPYXLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.5, ALogP 5.87, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: UGUQWKRCJKSPSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): COc1ccc(CCC(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WCPLNTGZZYRVIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PZTNQSXMMTZUAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.38, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BEXZWJKLLDXOCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YKLQIFXBHVFFQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: HCTIJISCCZEGNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.42, ALogP 4.83, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: JSZKCNGJIUQQQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: YFOSSOSPJLEQRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.5, ALogP 6, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
InChIKey: TVUGLERLRIQATC-BJMVGYQFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 324.38, ALogP 4.21, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: HIWZDJQEQMOAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.52, ALogP 1.04, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: IGPFWGIPXWSKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.55, ALogP 1.05, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UEYXTWVZCSQOIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.97, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: RNWYDLCDLWENRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: PEYDMABUFGPSHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.47
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BCBOERRUIROKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WHXRJWMQGMTYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: FDLUDVDKQLZDHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]]-5-CT from human cloned 5-HT7R expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IEQIUDARZAZEMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 454.58, ALogP 1.82, HBA 9, HBD 0, PSA 77.53, QED 0.46
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: SCNPNBGMTVLCGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.6, ALogP 1.83, HBA 10, HBD 0, PSA 86.76, QED 0.41
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CTEWZVKBSGFDET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.02, ALogP 2.48, HBA 9, HBD 0, PSA 77.53, QED 0.43
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: VFEZKVLNVJQKMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.48, ALogP 1.28, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: KHEZKNATRNJTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XBFHDMFDVXKYEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XHUYYCANNPKLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.53, ALogP 2.06, HBA 8, HBD 0, PSA 74.29, QED 0.52
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: NGMZQZCRQLEVTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 398.47, ALogP -0.06, HBA 8, HBD 1, PSA 88.27, QED 0.65
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: ZOSJGYJNTJABMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.91, ALogP 0.59, HBA 8, HBD 1, PSA 88.27, QED 0.64
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: IZZYMZMFVIGDTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.49, ALogP 0.33, HBA 8, HBD 1, PSA 88.27, QED 0.59
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: CGFQYESPMKJYLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.94, ALogP 0.98, HBA 8, HBD 1, PSA 88.27, QED 0.57
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCc3ccccc3C2)n(C)c1=O
InChIKey: BUYJPECXLSATLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.43, ALogP 0.18, HBA 7, HBD 1, PSA 85.03, QED 0.71
Compound (SMILES): CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 251.41, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: VTHDBKWCMXGCAR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.28, ALogP 2.2, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): CCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: RQZGKGURVNBHPS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 2.98, HBA 4, HBD 1, PSA 80.67, QED 0.38
Compound (SMILES): CCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ZIFGGKAWZJCJSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.36, ALogP 3.37, HBA 4, HBD 1, PSA 80.67, QED 0.36
Compound (SMILES): CCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KVMOIGGQFIAKFX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.39, ALogP 3.76, HBA 4, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QQXCUACNIJHCDI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 4.15, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: KAEZUCMIGJWRNA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.47, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: AVCKXTBTQNIPQF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.5, ALogP 5.32, HBA 4, HBD 1, PSA 80.67, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: YQVBLGRCRJBAGX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.53, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: QVTCGJSULDGKCO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.58, ALogP 6.49, HBA 4, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIKey: ISMLXUVVBRLIPH-KTKRTIGZSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.56, ALogP 6.27, HBA 4, HBD 1, PSA 80.67, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BGGTUZUVWQJOOJ-CKWXOEDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1136.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTNOITRQNGWBCW-CYLPJFJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1192.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1210.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PWPFRWYBVBHLLB-HBTMXKHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1226.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HZMLMXFDGHXQOO-CYLPJFJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1192.27
Compound (SMILES): CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ANWNICGWIMZWIK-UPKFDLETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1206.3
Compound (SMILES): c1ccc2c(CCO[C@@H]3CCCC[C@H]3N3CCOCC3)cccc2c1
InChIKey: JQQLXARPNNPHPC-FGZHOGPDSA-N
Target: A-type voltage-gated potassium channel KCND2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63881
Assay: Inhibition of rat potassium channel Kv4.2 by patch-clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 339.48, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Clc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)cc1Cl
InChIKey: XYNMOULGJNGXPD-QZTJIDSGSA-N
Target: A-type voltage-gated potassium channel KCND2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63881
Assay: Inhibition of rat potassium channel Kv4.2 by patch-clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.31, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-FGZHOGPDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human potassium channel Kv1.5 by patch-clamp method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: NLTOTZSPOYWSSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase by fluorimetric method
Measurement: IC50 = 40950 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1
InChIKey: OAAPAFSEMHJNTF-BJMVGYQFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1
InChIKey: YAEYGSBLDUIDTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 3.41, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): O=C1CCN([C@H]2CCCC[C@@H]2OCCc2cccc3ccccc23)C1
InChIKey: OCJAMRRVVABJIC-VXKWHMMOSA-N
Target: A-type voltage-gated potassium channel KCND2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63881
Assay: Inhibition of rat potassium channel Kv4.2 by patch-clamp method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIKey: WUSUIPCZTUWOIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 312.41, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LJUZIHDRCVUPHL-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILQNJTWDEDHFTC-ORYMTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: WGUOAUNVYIRMQJ-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: GBRVPIBAPYVZMY-YDPTYEFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJYUYBYISGYHKS-KRCBVYEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: UOAMTSKGCBMZTC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.49, ALogP 5.6, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KIPQYPCUMMQKJB-YDPTYEFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NGVFBRDVYVEPFY-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 601.7, ALogP 1.21, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VSPCTLNQMKBUFW-ORYMTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 629.76, ALogP 1.82, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: KFLSQRYJYCLKBS-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: NHSNBLRALWOIIA-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AAXFHBRSEVMRCW-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FZEQHIVEBCRYJC-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 641.81, ALogP 2.68, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMMDWGMVKHLYTG-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PUIMPGYMFMJIOK-CUPIEXAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cerebellum P2 synaptosome membrane
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 655.84, ALogP 3.24, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
InChIKey: XYBSIYMGXVUVGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 485.8, ALogP 6.53, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.69, ALogP 7.29, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): CC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: AFRPVDHJWCJLNM-SLBCVNJHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human placenta alpha-L-fucosidase
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
InChIKey: CVKQUGPVDVFRAT-ONEGZZNKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): CCC(C)c1ccccc1OC(=O)NC
InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 207.27, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.35, ALogP 3.58, HBA 6, HBD 0, PSA 53.47, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.82, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: NISLLQUWIJASOV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): C=Cc1c(-c2ccccc2)nn(CCCC)c(=O)c1N
InChIKey: PTSMMFFDBIGIGG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 1, PSA 60.91, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: INWVYYLEFLPGMU-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.74, ALogP 1.9, HBA 3, HBD 1, PSA 67.57, QED 0.86
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-DUFXMDAXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H[DHT from androgen receptor endogenously expressed in human MDA-MB-453 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-CORIIIEPSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERalpha
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NGGBGFKKADSXPM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1
InChIKey: WFOFPVXMPTVOTJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.82, ALogP 3.68, HBA 7, HBD 0, PSA 77.17, QED 0.67
Compound (SMILES): CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: MJJOMTPSVQORHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.43, ALogP 2.85, HBA 7, HBD 3, PSA 112.07, QED 0.65
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HYATWDPIRHVVDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: SZYFHRXJYNBDKS-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.62, ALogP 4.65, HBA 5, HBD 5, PSA 133.55, QED 0.13
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
InChIKey: IWVHUWLHOSWBHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CN(C)c1ccc(CNC(=O)NCCC(=O)NO)cc1
InChIKey: FJIZCQBWUCHHAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 280.33, ALogP 0.45, HBA 4, HBD 4, PSA 93.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCCCCC(=O)NO)cc1
InChIKey: ZYOHRYKXMFPCNU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 322.41, ALogP 2.33, HBA 4, HBD 4, PSA 93.7, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: ACGVFMBQNSCSQI-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 541.65, ALogP 5.13, HBA 5, HBD 6, PSA 149.34, QED 0.08
Compound (SMILES): CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: FIZKTFMGWNHPMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.9, ALogP 5.96, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: BKQJCMOVBFAIQR-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.61, ALogP 4.35, HBA 6, HBD 6, PSA 153.78, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NO
InChIKey: LJFNWCGSOPRFNA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.44, ALogP 3.5, HBA 7, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Inhibition of rat F10a
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.81, ALogP 5.34, HBA 6, HBD 3, PSA 92.35, QED 0.41