lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F
InChIKey: PFKKXWVRBRGLLI-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.88, ALogP 3.81, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F
InChIKey: QEIMRMQJXBGKST-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.88, ALogP 3.81, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1
InChIKey: CQSQYHMIFNKNHR-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.91, ALogP 4.12, HBA 5, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): CCCCC(=O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CVYHIYQAMOZBDT-KOCGSJPCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.49, ALogP 5.19, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C#Cc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: LXBBPDREWPMEFO-HPJLMOCUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.49, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: REXBXHWOZHMVGH-HPJLMOCUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.52, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1cc2c(cc1O)CC[C@H]1C3=CCC(=O)[C@@]3(C)CC[C@H]21
InChIKey: QKBOWGKFNXPADQ-QUJCMNEKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.38, ALogP 3.75, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)CCC1=C2CC[C@]2(C)C(=O)C[C@@H]3C[C@@]132
InChIKey: IAPRFHNDECPPJX-BYYRLHKVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 310.39, ALogP 3.88, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Fc1cc2nc(C3COc4ccccc4C3)sc2cc1-c1cn[nH]c1
InChIKey: SIQXAAIXYNABPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): Fc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: FVHZBDOYMRWFJV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: GUDYTHBWPHXZNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.44, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): c1ccc2c(c1)CC(c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: BPGCQVBRATWPPS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 462.58, ALogP 4.12, HBA 7, HBD 1, PSA 72.5, QED 0.46
Compound (SMILES): c1ccc2c(c1)CC(c1nc3c(OCCC4CCOC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: ZHSQTINQSPGGQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.56, ALogP 5.21, HBA 6, HBD 1, PSA 69.26, QED 0.44
Compound (SMILES): CCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC(C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: LPIYSDRZAIUAIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCC(C)CCNC(=O)OCCCc1c[nH]cn1
InChIKey: HGXALICWKOVEQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC(C)CCCNC(=O)OCCCc1c[nH]cn1
InChIKey: SLNNRHSUBZSDIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC(C)CCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: AIPXZCQJTXUFHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CCCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C=O
InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.24, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): COc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: JDEKFVYZUIPHET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.73, ALogP 4.04, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): N#Cc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: RYXGDFIDRLMGBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.72, ALogP 3.9, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): Clc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NBEFPXHBLZGXNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Clc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: URMXOPJBVWSLLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.62, ALogP 5.39, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): Brc1cccc(Nc2nccc3ccc(Br)cc23)c1
InChIKey: FGMDNVCIUONADU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.07, ALogP 5.5, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): Clc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: WWSGQFXMLMGYJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Clc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CZNOJJLNIIDTTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.74, ALogP 3.9, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: LIBYFWGPQJFMMW-MDZDMXLPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 511.65, ALogP 6.14, HBA 5, HBD 2, PSA 101.88, QED 0.32
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: BOBBYUSYHORXQS-RMKNXTFCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JBSXQSFCUDTPCT-JXMROGBWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.62, ALogP 5.75, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CCCC1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: KHMFVPXNKFLFFM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.59, ALogP 5.63, HBA 6, HBD 2, PSA 49.31, QED 0.54
Compound (SMILES): CCCCC1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: LZMKZXBLUSHGGU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.61, ALogP 6.02, HBA 6, HBD 2, PSA 49.31, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: AAXLOBRJGXXFQF-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.61, ALogP 5.88, HBA 6, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): c1ccc([C@@H]2CSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: MXPGUMXPYQQMOV-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430.6, ALogP 6.21, HBA 6, HBD 2, PSA 49.31, QED 0.38
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: VZLSLBVSXDAJEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.64, ALogP 3.13, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-WGSAOQKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4-c4ccccc4)ncn3)CC2)ncc1F
InChIKey: HDEIPIHLEBSLGL-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.5, ALogP 4.5, HBA 8, HBD 1, PSA 99.28, QED 0.45
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccc(Cl)cc4)ncn3)CC2)ncc1F
InChIKey: PEEVTZLASLAJDO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4cccc(Cl)c4)ncn3)CC2)ncc1F
InChIKey: WLJTUGDSXWMMDK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4Cl)ncn3)CC2)ncc1F
InChIKey: ZQDLKWIEFXKBPT-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.84, ALogP 3.48, HBA 8, HBD 1, PSA 99.28, QED 0.67
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F
InChIKey: YBTIDKMFVSZULE-HOTGVXAUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.51, ALogP 3.76, HBA 7, HBD 2, PSA 102.9, QED 0.49
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)nc3)cc(F)cc12
InChIKey: IMJQBYPSOUJJAJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.37, ALogP 8.68, HBA 5, HBD 1, PSA 63.99, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)o3)cc(F)cc12
InChIKey: CTWLAZLRHVGONE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.32, ALogP 7.66, HBA 7, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIKey: FKSFUQRGCQKPTK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 606.32, ALogP 7.66, HBA 7, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): COc1cc2c(cc1O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IIWXMYWATMYDMI-XMBOCPKFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.38, ALogP 3.47, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: QMLGODKJXNTJIN-QPWUGHHJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.84, ALogP 4.86, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)C2=O
InChIKey: UICGOBIWWMUJBX-QARZAVKVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 322.81, ALogP 4.42, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1C[C@H](F)C2=O
InChIKey: UICGOBIWWMUJBX-ATIKCXIFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 322.81, ALogP 4.42, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: QUDQOAJKWYRREB-VXNCWWDNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.4, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: ZGUUKCRQBSGXTR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.54, ALogP 4.35, HBA 6, HBD 1, PSA 63.27, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIKey: ZXWHNSCCOSNSOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.58, ALogP 4.4, HBA 6, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: YGFCQQLWHHYKBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.44, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: VBWKFFIJVOOMTP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.44, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: UZCCTVAKBCSSGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.86, ALogP 5.06, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): CCCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CC(C)CCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: FSUQYSZUGAWOGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCCC(CC)CNC(=O)OCCCc1c[nH]cn1
InChIKey: LCRAAWGCGKXFMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: CUJVKLOJXOTLLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: CUJVKLOJXOTLLG-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: CUJVKLOJXOTLLG-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1
InChIKey: LHZWKWCEAXQUMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in HEK293 cells after 30 mins by cAMP assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.41, ALogP 3.05, HBA 7, HBD 0, PSA 90.58, QED 0.83
Compound (SMILES): Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: BVYKJQIJBIJTRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.18, ALogP 4.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Clc1cccc(CNc2ncnc3ccc(Cl)cc23)c1
InChIKey: RJVCFPOFDWEFIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.18, ALogP 4.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Clc1ccc2ncnc(NCc3ccccc3Cl)c2c1
InChIKey: HXMKXCFVTXNJJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.18, ALogP 4.55, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Clc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: HEFGUHTYOWAJEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.76, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Clc1cccc(CCNc2ncnc3ccc(Cl)cc23)c1
InChIKey: NBUVLBOGHPGFQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.21, ALogP 4.59, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Clc1ccc2ncnc(NCCc3ccccc3Cl)c2c1
InChIKey: HPFVTHJYSIRMMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.21, ALogP 4.59, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LQEDBCPJDGQHCR-DHZHZOJOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.65, ALogP 6.14, HBA 5, HBD 2, PSA 101.88, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: PHDOQFYDQFLEMJ-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.67, ALogP 4.73, HBA 6, HBD 2, PSA 105.12, QED 0.36
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CS(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: XOTNYFMXYDWFEU-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.67, ALogP 4.73, HBA 6, HBD 2, PSA 105.12, QED 0.36
Compound (SMILES): COC1CN=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)S1
InChIKey: UDTBAIAPAQCENG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.53, ALogP 4.44, HBA 7, HBD 2, PSA 58.54, QED 0.66
Compound (SMILES): CC1CCSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: IZUWEWNGZAVAQH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.56, ALogP 5.24, HBA 6, HBD 2, PSA 49.31, QED 0.63
Compound (SMILES): CC(C)C1CCSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: IEXSJLCCIZOOLJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.61, ALogP 5.88, HBA 6, HBD 2, PSA 49.31, QED 0.53
Compound (SMILES): CCc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: QFUNVSAPMCROCD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.45, ALogP 3.39, HBA 8, HBD 1, PSA 99.28, QED 0.66
Compound (SMILES): N#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: COXSGVQUHDKWRZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): N#Cc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIKey: UJNZQTHLMCMQDQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.41, ALogP 2.7, HBA 9, HBD 1, PSA 123.07, QED 0.68
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4F)ncn3)CC2)ncc1F
InChIKey: ITFBUKUWLRQVQH-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.39, ALogP 2.97, HBA 8, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIKey: FZNGBHCZAVIIKY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 572.42, ALogP 7.24, HBA 6, HBD 1, PSA 77.13, QED 0.23
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIKey: WEEMHMXBXLEXRD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 605.33, ALogP 8.27, HBA 6, HBD 1, PSA 77.13, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIKey: VTTNOESEXNMJHN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.5, ALogP 8.11, HBA 6, HBD 1, PSA 77.13, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)nn3C)cc(F)cc12
InChIKey: HLHSWWINFAXUTF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.46, ALogP 6.98, HBA 6, HBD 1, PSA 68.92, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: JPMPZOSFYWJSOX-QPWUGHHJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.84, ALogP 4.86, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: HDRDXBUMXMJISX-QPWUGHHJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.3, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: HTOZGTCPRLWLDE-QPWUGHHJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.3, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIKey: FBBUVYMNJTXJOH-IDLUEMFASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.43, ALogP 4.22, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12
InChIKey: DOTIAKJHFPZUKI-YZIUBNRHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.46, ALogP 4.94, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Fc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: BUHWXYZRRBOVCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: OFEDNGDWONMNKH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.45, ALogP 4.19, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: DOVACETXYXXOTL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.56, ALogP 3.7, HBA 6, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MUVYYVZAJFICKR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: HWJHGIIVFOLUFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.4, ALogP 3.62, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CN(c1cccc(Br)c1)c1ncnc2ccc(Cl)cc12
InChIKey: TYQTYASTVWWVDR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.63, ALogP 4.81, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Clc1ccc2ncnc(Oc3cccc(Br)c3)c2c1
InChIKey: WAILHPROBXVCQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.59, ALogP 4.84, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Clc1ccc2ncnc(Sc3cccc(Br)c3)c2c1
InChIKey: BCQBJOAEHSUDBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.66, ALogP 5.2, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): CN(c1cccc(Br)c1)c1ncnc2ccc(Br)cc12
InChIKey: ZMXIGNZMXUIGGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.08, ALogP 4.92, HBA 3, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Brc1cccc(Oc2ncnc3ccc(Br)cc23)c1
InChIKey: GOZJZNCFQLRTEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.04, ALogP 4.95, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): Brc1cccc(Sc2ncnc3ccc(Br)cc23)c1
InChIKey: APOKQUAPTSDYSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.11, ALogP 5.31, HBA 3, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): Fc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: PZUODCQMGUIJTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: NIAJEEMQNUPFJB-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 540.69, ALogP 5.04, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(CS(=O)(=O)N2CCN(C)CC2)c1
InChIKey: ZQKCTEOSJBBWBB-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.69, ALogP 5.04, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1cc2c(N)ncnc2s1
InChIKey: NTRDNLUCOPAXFK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.38, ALogP 3.34, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Cc1ccc(Sc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)cc1
InChIKey: XKDIECPVMKTCRQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 phosphorylation by cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.57, ALogP 5.8, HBA 7, HBD 1, PSA 69.62, QED 0.39
Compound (SMILES): CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O
InChIKey: BPISPUIKHXBPSU-CDJQDVQCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as [3H]cGMP to [3H]GMP conversion pretreated 15 mins before substrate addition measured after 20 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.36, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)O
InChIKey: UPEPIFABRQWHTB-VOTSOKGWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelet PDE5 assessed as [3H]cGMP to [3H]GMP conversion pretreated 15 mins before substrate addition measured after 20 mins
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 276.38, ALogP 4.1, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CC(C)CC1CCSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: QPAJVXSGDOMVHC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.64, ALogP 6.27, HBA 6, HBD 2, PSA 49.31, QED 0.47
Compound (SMILES): c1ccc(CCC2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: YCHVGWNVVIRKJG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.68, ALogP 6.86, HBA 6, HBD 2, PSA 49.31, QED 0.29
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NC(C5CCCCC5)CCS4)cc3)nc2c1
InChIKey: GLVKAYKLNOEKGA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.68, ALogP 6.8, HBA 6, HBD 2, PSA 49.31, QED 0.43
Compound (SMILES): c1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: RGZGFOJOCZGGIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.63, ALogP 6.6, HBA 6, HBD 2, PSA 49.31, QED 0.35
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: BQSRSVIDXMZSEP-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.87, ALogP 3.79, HBA 8, HBD 1, PSA 99.28, QED 0.65
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(C#N)c1
InChIKey: HPOBIKVPYLJFHG-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.44, ALogP 2.71, HBA 10, HBD 1, PSA 132.3, QED 0.61
Compound (SMILES): Cc1c(Oc2ccccc2C#N)ncnc1N1CCC(Oc2ncc(F)c(N)n2)CC1
InChIKey: NKGMWVBXJYDXSK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.44, ALogP 3.01, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): Cc1nc(Oc2ccccc2C#N)cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)n1
InChIKey: OWBUUUHFHNGXRU-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.44, ALogP 3.01, HBA 9, HBD 1, PSA 123.07, QED 0.66
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIKey: TUPIROYUFGRVEL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.55, ALogP 7.16, HBA 5, HBD 1, PSA 77.13, QED 0.17
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIKey: SBDLAQWQCBAQFC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.38, ALogP 7.32, HBA 5, HBD 1, PSA 77.13, QED 0.17
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4cc(F)c(F)cc4F)o3)cc(F)cc12
InChIKey: QXMSKBAKEFLPEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.37, ALogP 6.71, HBA 6, HBD 1, PSA 90.02, QED 0.18
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIKey: YQVJAQQNELEKSI-FVJFVQOASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.55, ALogP 5.99, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O
InChIKey: GZRXGNUTMBHTLP-KJJMCEAESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.83, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@H](F)C2=O
InChIKey: GZRXGNUTMBHTLP-IVVREXLCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.83, ALogP 4.81, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: QNPPKDKWSZVWSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: AFGOIFQBIQFJEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.39, ALogP 3.76, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1cccc(CN(C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: UBDALWRTCUQDFW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.46, ALogP 3.97, HBA 5, HBD 1, PSA 71.11, QED 0.57