lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1
InChIKey: MLFQDCLXOFYBNR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.4, ALogP 7.66, HBA 6, HBD 1, PSA 98.34, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)nnc3c2)cc1
InChIKey: HVNCJRYMHKMATC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.39, ALogP 7.05, HBA 7, HBD 1, PSA 111.23, QED 0.24
Compound (SMILES): Cc1cc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2nc1C(=O)O
InChIKey: PEVIBGYEZJQLKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)nc3cc2F)cc1
InChIKey: RSPVGFVKVVHGQD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.4, ALogP 8.4, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1-c1ccc2nc(C(=O)O)ccc2c1
InChIKey: HJPURTGCCOPYCV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc3nc(C(=O)O)ccc3c2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIKey: COUCYNBGRBQJNM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cc(O)c3c2)cc1
InChIKey: XXWRHSKMRQPKKZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.41, ALogP 7.97, HBA 6, HBD 2, PSA 105.68, QED 0.21
Compound (SMILES): Cc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: LPDMOXCFDSOKOZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CCc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: HDFNXKFAFUWHSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 561.47, ALogP 8.83, HBA 5, HBD 1, PSA 85.45, QED 0.2
Compound (SMILES): COc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: GFIMUAOFNVBEAQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.44, ALogP 8.27, HBA 6, HBD 1, PSA 94.68, QED 0.2
Compound (SMILES): CCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: FRLWGAYRNWCJGV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.46, ALogP 8.66, HBA 6, HBD 1, PSA 94.68, QED 0.19
Compound (SMILES): CC(C)Oc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: PNXDDOFPVCLYFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.49, ALogP 9.05, HBA 6, HBD 1, PSA 94.68, QED 0.18
Compound (SMILES): CCCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: VNAHAYWTLHBWGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 591.49, ALogP 9.05, HBA 6, HBD 1, PSA 94.68, QED 0.17
Compound (SMILES): CC(C)COc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: KVBBTGDLNQNUKB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 605.52, ALogP 9.3, HBA 6, HBD 1, PSA 94.68, QED 0.17
Compound (SMILES): Cc1cccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)c1
InChIKey: YXGPVAPCDIGKQE-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.156 nM (pChEMBL 9.8100004196167)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1
InChIKey: CZRALRYSYZFWKZ-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.129 nM (pChEMBL 9.890000343322754)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: FXMOFUZAQBXAET-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: RZKUOGDXPHAOGK-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccoc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: OOGJTALKFMGUKL-IKWCYBDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.0828 nM (pChEMBL 10.079999923706055)
Descriptors: MW 460.57, ALogP 3.78, HBA 5, HBD 2, PSA 74.94, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(O)c1
InChIKey: BUGIPTHAYUEMRB-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): CN(C[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)C(=O)c1ccccc1
InChIKey: VVJCVMDRMJXXII-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIKey: XFDJCAOJNOATOO-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N(C)C[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1
InChIKey: OBYUGIUWLOIQCY-RRFVUZEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 472.63, ALogP 4.44, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: WRWLOQYQGLYXSV-RVFVQDDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.0522 nM (pChEMBL 10.279999732971191)
Descriptors: MW 404.51, ALogP 3.01, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: DDCBQLSLHHVDKR-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 446.59, ALogP 4.04, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1
InChIKey: SWUIDRZSWCFQCC-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1O
InChIKey: HJQFVZZYCZJRIA-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1
InChIKey: OJCXMVRJVNDHHZ-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 462.57, ALogP 3.93, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1
InChIKey: FWWQWLYQWDGCKU-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.61, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1
InChIKey: BNLKNBFOHOWIDK-IMRLWEKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.243 nM (pChEMBL 9.609999656677246)
Descriptors: MW 494.64, ALogP 4.62, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: SMRRQSWDCMZHIM-RRFVUZEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccc(O)cc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: FPCYKXLKCLRVDY-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.946 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5cccc(O)c5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: NSSDYIOVXJRNLM-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5O)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: VNCPGLMQKLYBIS-KCPYNUOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.466 nM (pChEMBL 9.329999923706055)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1
InChIKey: SHODGJYIWBCOSN-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1O
InChIKey: QBOVHOIAMXJUSJ-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CCC1)C2)c1ccccc1
InChIKey: SCMAOCANZACXEE-KKAKYAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 458.6, ALogP 4.18, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(F)cc1
InChIKey: YIGUCTLNPLDYPG-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(O)c1
InChIKey: SHZVLPMXDIIBRS-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1F
InChIKey: SLPPCIMDTAIRNZ-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 6.79 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(F)c1
InChIKey: XJMACFWLCBKWLL-GEIIOTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cccc(Cl)c21
InChIKey: RGKVPYQYBUAAEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: BTEQZWJLBYEBLQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.4, ALogP 5.36, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: WIMXURNPWBOQET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 367.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: CHKQRCNHKANTSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.39, ALogP 3.09, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LSQKEQHYMWDEPS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.89, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LGAUBOVPGJHLSD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 353.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.89, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: CUIMAZBZRVOSOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.12, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: JIKFLEZNTIZKCI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 371.44, ALogP 4.27, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC[C@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): CC[C@@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-CQSZACIVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 9.92 nM (pChEMBL 8)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: XQHWXPFYNFKZKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.45, ALogP 4.74, HBA 4, HBD 1, PSA 66.57, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4[nH]3)c(F)c2)C1
InChIKey: YJZXJVBEJORLSV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 > 6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 415.47, ALogP 4.48, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cn4cc(Cc5ccccc5)ccc4n3)c(F)c2)C1
InChIKey: DHQQGNKTBJDFDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 415.47, ALogP 4.25, HBA 4, HBD 1, PSA 57.84, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc4cc(Cc5ccccc5)ccc4n3)c(F)c2)C1
InChIKey: WDFVHOYNWCMIEO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.47, ALogP 4.27, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1
InChIKey: FMPBLEBAOMIBHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1
InChIKey: BOFISHKAOJPLHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 416.45, ALogP 4.74, HBA 4, HBD 1, PSA 66.57, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cn4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIKey: YNXRKXQXMZITLE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.47, ALogP 4.25, HBA 4, HBD 1, PSA 57.84, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIKey: PTBDBLRCEHPRPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 415.47, ALogP 4.27, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
InChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(F)c5)ccc4s3)c(F)c2)C1
InChIKey: LSSPQACECCAUQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)cc5)ccc4s3)c(F)c2)C1
InChIKey: TWDUIUODVLRDHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)cc5F)ccc4s3)c(F)c2)C1
InChIKey: OTMDEGQUSPOEAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5c(F)cccc5F)ccc4s3)c(F)c2)C1
InChIKey: UOKJGPSKGCCOHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)c(F)c5)ccc4s3)c(F)c2)C1
InChIKey: COTGYKVNNDPSGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): Cc1ccccc1Cc1ccc2sc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)nc2c1
InChIKey: NZYHKOWYAGUHOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): Cc1cccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)c1
InChIKey: TWSQVUDENPEVHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): Cc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)cc1
InChIKey: DVOGTSKLZICFMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5Cl)ccc4s3)c(F)c2)C1
InChIKey: AWTDCCZSGDTQGG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(Cl)c5)ccc4s3)c(F)c2)C1
InChIKey: SWFOTHSBVCCBAN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(Cl)cc5)ccc4s3)c(F)c2)C1
InChIKey: ALVDLBSIUOWXQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization after 1 hr
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C1NCCCc2c1[nH]c1ccc(O)cc21
InChIKey: QVSPHXRGXUHHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1NCCSc2c1sc1ccc(O)cc21
InChIKey: DHUAGGSHTKPOHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.33, ALogP 2.44, HBA 4, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: JXJQWEXEIMCLAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 276.35, ALogP 3.68, HBA 4, HBD 1, PSA 77.86, QED 0.49
Compound (SMILES): O=C1NCCCSc2c1sc1ccc(O)cc21
InChIKey: ZUYALLZMSFUHFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.36, ALogP 2.83, HBA 4, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCCNC3=O
InChIKey: GGFLGGNNYKCRAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 279.39, ALogP 3.14, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ncc2sc3c(c2n1)SCCNC3=O
InChIKey: FTCSRLCKGZJDCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 267.33, ALogP 1.54, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1
InChIKey: AJGSEJWZBVVWIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.25, ALogP 3.81, HBA 4, HBD 1, PSA 77.98, QED 0.56
Compound (SMILES): COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GIQTVOZKGOZEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.29, ALogP 2.58, HBA 6, HBD 1, PSA 104.28, QED 0.45
Compound (SMILES): COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QWETXVDAMAIHOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 483.29, ALogP 2.58, HBA 6, HBD 1, PSA 104.28, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KWODIPMMQSPOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.31, ALogP 2.97, HBA 6, HBD 1, PSA 104.28, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1
InChIKey: MHADQHXBAAOHMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.31, ALogP 2.81, HBA 5, HBD 2, PSA 115.28, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(I)cc2)cc1
InChIKey: KONBTCQGPMFVDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 497.31, ALogP 2.81, HBA 5, HBD 2, PSA 115.28, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(I)c2)cc1
InChIKey: VKXLKCYWLXHZOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.26, ALogP 4.57, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1
InChIKey: NIUAGEVCVWHMTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.26, ALogP 4.57, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): COC(=O)c1cc(-c2cccc(I)c2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: XYOVIKNERJUCKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 482.3, ALogP 3.33, HBA 6, HBD 0, PSA 78.26, QED 0.42
Compound (SMILES): COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: AGKOQQFGWBTQAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse purified COX2 after 20 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.3, ALogP 3.33, HBA 6, HBD 0, PSA 78.26, QED 0.42
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: JXYSYDXTCQGOTL-QXURCLOISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 779.96, ALogP 4.3, HBA 10, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: RZDRIXVHILKLLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: IYMUBQAVDWGMOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 280.29, ALogP 2.76, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: JHBSNTNTZSANRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 294.31, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: FXBWXCWDDWUCSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.34, ALogP 3.39, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCC1
InChIKey: XCUISAPLRLETKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.35, ALogP 3.54, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CCCC1
InChIKey: UEBJAZCBAZVERF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)c1ccc(F)cc1
InChIKey: BKEYPKXKFJPYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 360.35, ALogP 4.19, HBA 5, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): O=C(CC1CCCC1)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: QGEFGRKOALZSHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 348.41, ALogP 4.32, HBA 5, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)cnc2-c2ccncc2)o1
InChIKey: IATOZURPNIOIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 320.35, ALogP 3.46, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: HDBIVURBHQQGPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: HIXMVSBRCJHLQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: GTPWPCYIYPRNLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.35, ALogP 3.69, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ncco2)n1)C1CC1
InChIKey: ZUPUHAHWMGRZHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cnco2)n1)C1CC1
InChIKey: WIPKZBPVDCSZIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: OLQHRWUOMJTQKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.31, ALogP 2.54, HBA 6, HBD 1, PSA 93.8, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: XUYURJQIMYCWBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2c(F)cncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: JSTVKVBTXCGTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.33, ALogP 3.23, HBA 5, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccccc2F)n1)C1CC1
InChIKey: SVYGTBODIFTCOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 352.34, ALogP 3.83, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIKey: XMBUPPIEVAFYHO-KPZWWZAWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.83, ALogP 3.98, HBA 7, HBD 2, PSA 118.76, QED 0.67
Compound (SMILES): CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: BRWOJXBDKLPQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.92