lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Cc1ccc2c(cnn2-c2ccc(F)cc2)c1)C(=O)Nc1nncs1
InChIKey: JSXKKUKCBCVMHI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.46, ALogP 4.22, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIKey: BGWJZJUIEGLDRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 422.53, ALogP 5.78, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCCC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: MATZYFFMBFOOKH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2513 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.54, ALogP 5.56, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CC(C)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: BQKIGIFFBLCDGH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 437.54, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nncs1
InChIKey: VFKDEFSJOCZLKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 451.57, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(Cc1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: UAAAEKOSZDTOCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.59, ALogP 6.01, HBA 6, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C1CCCC1
InChIKey: LDNSVWRTHNIZIL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.59, ALogP 6.56, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C1CCCCC1
InChIKey: NBNSZVLATIZARV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.62, ALogP 6.95, HBA 5, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccncc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: BVCPREVVCWCHIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1ccsc1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FTJPRVWUBOKWOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.59, ALogP 7.02, HBA 4, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(Cl)cc2)c1
InChIKey: NDQPXLMAPGHANG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.02, ALogP 6.33, HBA 6, HBD 1, PSA 72.7, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(Br)cc2)c1
InChIKey: XLEXONPFMYTTNS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 532.47, ALogP 6.44, HBA 6, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccccn2)c1
InChIKey: VTMRCWATDPSQDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2cccnc2)c1
InChIKey: YLOJGRMFEXERSE-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1
InChIKey: RYWGQPKLQZKRJY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 5.07, HBA 7, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): COc1cccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)c1
InChIKey: QIYCLOMEAXWJNF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): COc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1
InChIKey: BGOUNSHKRYHRQD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.6, ALogP 5.68, HBA 7, HBD 1, PSA 81.93, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(O)cc2)c1
InChIKey: NAFXLUWFSJIQSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 5.38, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): CC(C)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: WTJASENCWHVHKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 5.27, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CC(C)Cn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: YYYPJKKPSYEOMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.58, ALogP 5.34, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIKey: MKMHNAUURYWFJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 447.61, ALogP 5.73, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2CCO)c1
InChIKey: YSHQSLYXKDEJNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.53, ALogP 3.68, HBA 7, HBD 2, PSA 92.93, QED 0.47
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: QVPPKBMLWHQBMA-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.21, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccccc2)c1
InChIKey: QNAOFOVNSXVXPJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.57, ALogP 5.67, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: XFFATDFCPKLQRT-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.56, ALogP 5.81, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: FDLMKWSBXUFRMN-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 470.57, ALogP 6.42, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: ZVUBFVANBXNXQF-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 456.59, ALogP 3.38, HBA 6, HBD 0, PSA 67.15, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: AAJDKMBUXCOQNC-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 453.59, ALogP 4, HBA 5, HBD 0, PSA 62.22, QED 0.6
Compound (SMILES): COCC(c1ccc(-c2ncccn2)cc1)N1CC2(CCN(C(=O)Cc3ccc(OC)cn3)CC2)C1
InChIKey: RPUPHHMLWAERGS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.6, ALogP 3.4, HBA 7, HBD 0, PSA 80.68, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C(C)c2ccc(-c4ncccn4)cc2)C3)nc1
InChIKey: OBWXZZBFWOHLCS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.58, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C(c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki < 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki < 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](c2ccc(-c4ncccn4)cc2)C(C)C)C3)nc1
InChIKey: SJQDVJCFBSNWDH-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki < 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.63, ALogP 4.41, HBA 6, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(Cc2ccc(-c4ncccn4)cc2Cl)C3)cc1
InChIKey: SKPDLRFQCWNVQC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.01, ALogP 4.47, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-SANMLTNESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-VWLOTQADSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: BUCKSSXJIHVQBK-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 469.59, ALogP 3.7, HBA 6, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN(C2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-DEOSSOPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccs5)ccc42)C3)nc1
InChIKey: JSJHUXMAZWAWGK-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.63, ALogP 4.37, HBA 6, HBD 0, PSA 58.56, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)cc1
InChIKey: TYYSKYJWHWZGJF-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 457.58, ALogP 3.43, HBA 6, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): CCc1cnc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4ccc(OC)cn4)CC3)C2)nc1
InChIKey: JYDQZHGILUYIQT-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 497.64, ALogP 4.26, HBA 6, HBD 0, PSA 71.45, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: NOLZCWDIRAGCGH-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 458.57, ALogP 2.83, HBA 7, HBD 0, PSA 76.38, QED 0.59
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncc(C)cn5)ccc42)C3)nc1
InChIKey: SEGKTHKDKIHNOM-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki < 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): CCc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1
InChIKey: WUKHDLMVEFYYHY-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 467.62, ALogP 4.26, HBA 5, HBD 0, PSA 62.22, QED 0.56
Compound (SMILES): Cc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1
InChIKey: ZWFXCKJHCJRMDP-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 442.57, ALogP 3.13, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 expressed in HEK293 cells co-expressing NF-kappaB/AP-1 inducible SEAP reporter gene measured for 24 hrs by colorimetric analysis
Measurement: EC50 = 4566 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: GKYNMRDLPZEFFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 287.4, ALogP 3.46, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: BVKPKFOSMPFIBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 259.35, ALogP 2.82, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
InChIKey: NEHSERYKENINRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 285.38, ALogP 3.21, HBA 3, HBD 2, PSA 77.84, QED 0.33
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCC1
InChIKey: NCMJMURXNRVNIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.44, ALogP 3.99, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1
InChIKey: JFPFFLJDNQHWMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.47, ALogP 4.38, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCCC1
InChIKey: VVZLHQFURHPPLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 341.49, ALogP 4.77, HBA 3, HBD 2, PSA 77.84, QED 0.23
Compound (SMILES): O=C(O)CCN(O)C(=O)CCCCCCCCc1ccccc1
InChIKey: OSZACJJEDFRFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 321.42, ALogP 3.65, HBA 3, HBD 2, PSA 77.84, QED 0.35
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)O)cc3[nH]2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: JYEAZWRDYOTZIN-SFIJKNBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1322.7
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1
InChIKey: XHSSGAPPAGRSDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIKey: ITKFLEAAWFVYJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(F)c1
InChIKey: FZMJYGNGNKULCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 635.88, ALogP 4.32, HBA 4, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Cl)c1
InChIKey: PIPMMPYCGNCKMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 652.34, ALogP 4.84, HBA 4, HBD 1, PSA 97.54, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c(Br)c1
InChIKey: NVKILHRCYSYDIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 696.79, ALogP 4.95, HBA 4, HBD 1, PSA 97.54, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: WDPLKAKJYRNGBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 617.89, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: UHHLCGUYFUJHSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 631.92, ALogP 4.18, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: BZYJAFXEUBCXBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 645.95, ALogP 4.22, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
InChIKey: TVDNDLRKUKVCCR-SHTZXODSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.58, ALogP 3.36, HBA 8, HBD 3, PSA 118.13, QED 0.49
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: AUXHQPYDIVPJQT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.51, ALogP 2.66, HBA 7, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: SFQZPUQRACGEEI-JLBUNGTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 390.41, ALogP 2.94, HBA 5, HBD 1, PSA 64.27, QED 0.82
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WFHGKGPUCOYBMD-RIEGTJTDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.36, ALogP 2.25, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: ZCITVLSDPCXRRL-AYOQOUSVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): CC1(C)c2cnc(C3CC3)nc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIKey: UBOJLBRUXZIMSC-HEFCMCLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.47, ALogP 3.54, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F
InChIKey: KWHHFCJEDQHJMW-JEBQAFNWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3O2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: YDIOUDKFLIVSGO-RPVQJOFSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 332.35, ALogP 2.93, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): Cc1nc2c(o1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: YNXKDZAZTKIGHB-HYSWKAIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.35, ALogP 2.43, HBA 5, HBD 1, PSA 64.52, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: NRTUDFQDPVFTRM-MURWCNHISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.34, ALogP 2.88, HBA 4, HBD 2, PSA 67.17, QED 0.78
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DIOULYMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl
InChIKey: DYCCNLACBOLAHY-DIOULYMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.81, ALogP 2.24, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccc(F)cc1F
InChIKey: NLWHSSMEBZJNML-DIOULYMOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: XIVCZWBCPGNTEN-WKFLNTIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.79, ALogP 2.51, HBA 4, HBD 2, PSA 67.17, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1Cl
InChIKey: FUFTZOFPITXZJS-DIOULYMOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.8, ALogP 2.38, HBA 4, HBD 2, PSA 67.17, QED 0.88
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: UIVRLOMWONFDGF-WKFLNTIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.33, ALogP 2, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-HZUKXOBISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PEYYIBSZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-XFJVYGCCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-WPGHFRTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PJODQICGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-SGIREYDYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.83, HBA 8, HBD 3, PSA 128.57, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1
InChIKey: HEQHRPBZBOEOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3ccnc3)cc2)cc1
InChIKey: UFUDJJBHRBMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1
InChIKey: QWBIFVYQZVMANV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1
InChIKey: LCGWKKYPAXXXPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 5.21, HBA 7, HBD 3, PSA 89.66, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)cc1
InChIKey: FJBJLLWDMQHEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.4, ALogP 6.61, HBA 5, HBD 2, PSA 76.77, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1
InChIKey: JSUVAYVYZLLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3csnn3)cc2)cc1
InChIKey: IRSCZNCGMYWXAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1
InChIKey: LLLIYKLRWQOPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.41, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnco3)cc2)cc1
InChIKey: FSWRFMXJBKPOTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.78, HBA 5, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: QGUGSIVNZPWVQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1
InChIKey: HDCHOQUOIZCTAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 4.92, HBA 6, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
InChIKey: JMQOIKOCLOMDPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1
InChIKey: LRUCJVKBTVPLFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 5.77, HBA 5, HBD 3, PSA 97.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1
InChIKey: FDJZQQFTZNUNEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): COc1cc(OC)nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)n1
InChIKey: KUBYYBWHXPIUIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.6, HBA 7, HBD 2, PSA 103.19, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1
InChIKey: SXSHRCRPTWSWQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 6.19, HBA 5, HBD 2, PSA 81.07, QED 0.38