lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CCOC
InChIKey: OKWDLKHJGAXFSE-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.33, ALogP 4.96, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: QBHWHLGYQSLBJT-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.92, ALogP 3.59, HBA 5, HBD 2, PSA 71.33, QED 0.63
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(CCO)c3ccccc23)c2ccccc21
InChIKey: YSNVWEVEYXZGIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.56, ALogP 5.04, HBA 4, HBD 1, PSA 45.47, QED 0.44
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3cc(O)ccc23)c2ccccc21
InChIKey: WWIOGNJXQOLKTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.51, ALogP 5.22, HBA 4, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3CCN2CC(C)C
InChIKey: YNKYZFXMZFDVEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.3, ALogP 5.19, HBA 4, HBD 0, PSA 33.95, QED 0.63
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3CCN2C(C)C
InChIKey: SJBYQJVXZNZXTO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.28, ALogP 4.94, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: IHMGMLCMCKUCRO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.95, ALogP 4.15, HBA 5, HBD 2, PSA 71.33, QED 0.6
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2sc(CCCO)cc2c1=O
InChIKey: ILSLXJXFTGBRED-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.92, ALogP 2.56, HBA 6, HBD 3, PSA 91.56, QED 0.52
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: OLJFLNSWHPRAPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 397.52, ALogP 5.53, HBA 3, HBD 1, PSA 37.27, QED 0.49
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)N2CCCC3CCCCC32)c2ccccc21
InChIKey: MIDRJPJGWXMBPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.58, ALogP 4.92, HBA 3, HBD 0, PSA 28.48, QED 0.74
Compound (SMILES): CCC(CC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: PMOXSEROYZETAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.33, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CCN(CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: MWEOQVUEFLSQKE-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.04, ALogP 3.91, HBA 6, HBD 2, PSA 74.57, QED 0.44
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CO)sc21
InChIKey: ILJUQIULFPJEAZ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 362.84, ALogP 2.68, HBA 5, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CN1CCCCC1Cn1nc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: CGTYEZMRPYOVPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 383.5, ALogP 4.9, HBA 4, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21
InChIKey: HKTOILNOPHRIQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.5, ALogP 5.42, HBA 5, HBD 0, PSA 68.38, QED 0.24
Compound (SMILES): CCCCC(CCCC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: KUOPRESVWMTWCX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.44, ALogP 7.28, HBA 4, HBD 0, PSA 33.95, QED 0.37
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3CCN2C1CCCCC1
InChIKey: YVDHAPQBQNWZAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.34, ALogP 5.87, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCO)sc21
InChIKey: JTEHSDMIAHYEAZ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.87, ALogP 2.72, HBA 5, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCCO)sc21
InChIKey: NVLJYDOSPKEEOK-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.92, ALogP 3.5, HBA 5, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): Cc1ccc2ccccc2c1C(=O)c1cn(CC2CCCCN2C)c2ccccc12
InChIKey: KQHDIALSOUTYDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 396.53, ALogP 5.82, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-NMNWSMPISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCC(COC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: XRKLENBXCYDLAH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.33, ALogP 4.96, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3C(F)(F)F)c3nc(C)cc(c32)N1CC1CC1
InChIKey: NYJOIYWVTXGYKE-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.89, ALogP 6.09, HBA 4, HBD 0, PSA 33.95, QED 0.5
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCCCO)sc21
InChIKey: UVEZOAMYLCACOE-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.95, ALogP 3.89, HBA 5, HBD 2, PSA 71.33, QED 0.54
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCCO)sc21
InChIKey: OCBHCHDBAXZLPO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.89, ALogP 2.92, HBA 5, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC(=O)O)cc2)[C@H]1O
InChIKey: PNEYGNFPXALCRP-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.77, ALogP 6.03, HBA 6, HBD 2, PSA 104.14, QED 0.27
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)[C@H]1O
InChIKey: NGAHPIFBRQGRES-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.74, ALogP 3.98, HBA 7, HBD 3, PSA 133.24, QED 0.33
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC(=O)O)CC(=O)O)cc2)[C@H]1O
InChIKey: GKEJWKKCCKBPTI-KKLWWLSJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 660.87, ALogP 5.42, HBA 8, HBD 3, PSA 144.68, QED 0.17
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CN(CC(=O)O)CC(=O)O)cc3)cc2)[C@H]1O
InChIKey: SHYDCNJXLFKJLE-FZNHDDJXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 694.89, ALogP 5.95, HBA 8, HBD 3, PSA 144.68, QED 0.16
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cccc(CN(CC(=O)O)CC(=O)O)n3)cc2)[C@H]1O
InChIKey: UCWUQUQHOIMNAY-LQFQNGICSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 695.88, ALogP 5.34, HBA 9, HBD 3, PSA 157.57, QED 0.17
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3C)c3nc(C)cc(c32)N1CC1CC1
InChIKey: NXFPXWRFLTZCGO-KRWDZBQOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.92, ALogP 5.38, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCCCO)sc21
InChIKey: STYYWMBJOLNBNF-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.91, ALogP 3.31, HBA 5, HBD 2, PSA 71.33, QED 0.5
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: NJQQVASVGXHRDC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.45, ALogP 4.25, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccncc2)cc1
InChIKey: NKWYMYOCYVDEFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 240.24, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3OC)c3nc(C)cc(c32)N1CC1CC1
InChIKey: YYFBCNIYNUCJGN-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.92, ALogP 5.08, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3F)c3nc(C)cc(c32)N1CC1CC1
InChIKey: OWTJOPWOPMTNBX-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.89, ALogP 5.21, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
InChIKey: WRWZKICFIPWGNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.95, ALogP 3.02, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CCCO)cc2c1O
InChIKey: VMPDJKLCDOCUMM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.84, ALogP 3.45, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): CC(C)n1c(=O)n(C)c2cc(-c3ocnc3-c3ccc(F)cc3)ccc21
InChIKey: OXLPMUKQYFIPBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.38, ALogP 4.38, HBA 5, HBD 0, PSA 52.96, QED 0.55
Compound (SMILES): CC(C)n1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cc21
InChIKey: KHPOPEMUEPWTJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 322.34, ALogP 4.47, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: SUCZRVASFXLXDM-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 401.34, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C(F)(F)F)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: ISFFZZINNKWLIV-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.89, ALogP 6.09, HBA 4, HBD 0, PSA 33.95, QED 0.5
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: ZMHKSTOCNREQBX-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.92, ALogP 5.38, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
InChIKey: SXLQSQMKOYVAAW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.92, ALogP 2.95, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: OVCXRBARSPBVMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.34, ALogP 4.31, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CC[C@@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: SUCZRVASFXLXDM-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.34, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3CCN2CC1CC1
InChIKey: NNHRSHFWEXABIV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.29, ALogP 4.94, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(OC)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: QBJABYRZTSHREP-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.92, ALogP 5.08, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(F)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: ARYJCXXWKBMCHJ-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 384.89, ALogP 5.21, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): CC(C)CC(C/C=C1/COC(CO)(COC(=O)C(C)(C)C)C1)CC(C)C
InChIKey: ZZNLNGDYKWBALR-DJKKODMXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3C[C@H](C)N2CC1CC1
InChIKey: BFHAMZDHGWGKQI-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.31, ALogP 5.33, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): CCC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: YCEGYQSVEUSFMB-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.37, ALogP 6.11, HBA 4, HBD 0, PSA 33.95, QED 0.5
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C(=O)OC)cc3Cl)c3nc(C)cc(c32)N1CC1CC1
InChIKey: RROHVABCIKURGW-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.93, ALogP 4.86, HBA 6, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C)cc3C)c3nc(C)cc(c32)N1CC1CC1
InChIKey: AQCNQDUUWHDSKL-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.51, ALogP 5.03, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIKey: OEXHUZRSQNHBKQ-DJKKODMXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 14290 nM (pChEMBL 4.840000152587891)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIKey: OEXHUZRSQNHBKQ-OCKHKDLRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 5874 nM (pChEMBL 5.230000019073486)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3C[C@H](C(C)C)N2CC1CC1
InChIKey: DTEIKIHMFPQXSJ-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.37, ALogP 5.97, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(OC)cc3C)c3nc(C)cc(c32)N1CC1CC1
InChIKey: XRUBMOVAKROZBV-KRWDZBQOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.5, ALogP 4.73, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(OC)cc3C(F)(F)F)c3nc(C)cc(c32)N1CC1CC1
InChIKey: MEJYLYXCPDPZQT-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.47, ALogP 5.44, HBA 5, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCC)cc1
InChIKey: GVEZNLXUGOVBIY-UHFFFAOYSA-O
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at +40 mV
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.49, ALogP 3.93, HBA 3, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=S)CC(C)C
InChIKey: WEAXGDQVWHPARP-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): Cc1cc2c3c(n1)c(-c1ccc(Cl)cc1Cl)nn3C[C@H](c1ccccc1)N2CC1CC1
InChIKey: RATGXEAFCMCFDY-JOCHJYFZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.39, ALogP 6.68, HBA 4, HBD 0, PSA 33.95, QED 0.35
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1
InChIKey: CSICPFPYSRGMOJ-NSHDSACASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.25, ALogP 4.92, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C(C)C)cc3C(F)(F)F)c3nc(C)cc(c32)N1CC1CC1
InChIKey: ZWSDMSYAMAZBEZ-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.53, ALogP 6.56, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3nc(C)cc(c32)N1CC1CC1
InChIKey: DLNVYJPOXOCHPX-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.45, ALogP 6.45, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=S)C(C)(C)C)OC1=O)CC(C)C
InChIKey: MJVOZZPYOLLRCY-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1C
InChIKey: MUYIKAQALMIFDM-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.28, ALogP 4.94, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC
InChIKey: LLIYOSDEDZEAJF-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.3, ALogP 5.33, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2sc(C#CCO)cc2c1O
InChIKey: GKOYKNWKHOAZMQ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.83, ALogP 2.93, HBA 5, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21
InChIKey: AQZVARLWSXIONB-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.86, ALogP 2.53, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CCCN1c2cc(C)nc3c(-c4ccc(Cl)cc4Cl)nn(c23)C[C@@H]1CC
InChIKey: UOLDHCLTONXNAU-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 389.33, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CCCCN1c2cc(C)nc3c(-c4ccc(Cl)cc4Cl)nn(c23)C[C@@H]1CC
InChIKey: CHHBUGYESNQUFF-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.36, ALogP 6.11, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21
InChIKey: TTXWTLQWWOYSEL-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.89, ALogP 3.01, HBA 5, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21
InChIKey: FSUGKFSNWLHIRH-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.91, ALogP 3.57, HBA 5, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC3CCCCN3C)c3ccccc23)c2ccccc12
InChIKey: RDMIHSQDEHAIDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.53, ALogP 5.82, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2c(F)cccc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: RSDQMFHNXSBCKK-FYYLOGMGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.56, ALogP 5.61, HBA 3, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCCCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: MUXDOXWLOMIIML-JFHPUIQFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 530.8, ALogP 6.2, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1
InChIKey: AQOPVSHGLTWPDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.49, ALogP 4.54, HBA 3, HBD 3, PSA 70.56, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)Nc2cccc3ccccc23)cc1F
InChIKey: BZMADJGFERCDEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.5, ALogP 4.25, HBA 3, HBD 3, PSA 70.56, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)Nc2c3ccccc3cc3ccccc23)cc1F
InChIKey: LAAUOXYIMNXPNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.56, ALogP 5.4, HBA 3, HBD 3, PSA 70.56, QED 0.16
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: LIUWXFDZLUUPNO-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.56, ALogP 4.56, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: HKOMRBZBGBHSFR-YPAWHYETSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.53, ALogP 4.26, HBA 4, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: PQHNDBBZCBODHR-JFHPUIQFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 562.79, ALogP 4.67, HBA 6, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1F
InChIKey: JSJVLCZZAKNZLW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.52, ALogP 4.66, HBA 2, HBD 3, PSA 53.49, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NC(=O)C(F)(F)F)c(F)c2)cc1
InChIKey: LOHZKYYNJMXQPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.49, ALogP 5.2, HBA 2, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: WHCGSMDYCJVVTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.97, ALogP 4.01, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): COC(=O)c1cc(CNC(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: KTTFQKGSROOKOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.56, ALogP 3.14, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): C=CCCCCCCCCOc1ccc2c(c1)S(=O)(=O)C[C@@](CC)(CCCC)[C@H](O)[C@@H]2c1ccccc1
InChIKey: ZPKOKMBUUWOBQA-XWHIBYANSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.78, ALogP 7.85, HBA 4, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NO)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: QLGASNJOKSCXCB-YPAWHYETSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.54, ALogP 4.35, HBA 5, HBD 3, PSA 86.63, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: IBQOBNDLECMLEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.51, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: AAFJEHWCEZKTKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.52, ALogP 3.26, HBA 5, HBD 3, PSA 130.44, QED 0.45
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(O)C(=O)OC(C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: MFYRFHVYMXIBFZ-FKCDAAJZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.66, ALogP 5.68, HBA 6, HBD 2, PSA 104.14, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1F
InChIKey: KLYSAEOJLKAVDM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.55, ALogP 5.27, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): COCC(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1F
InChIKey: LKZPGWNLZASXRI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.55, ALogP 4.28, HBA 3, HBD 3, PSA 62.72, QED 0.36
Compound (SMILES): CCOC(=O)N/C(=N\Cc1ccc(NS(C)(=O)=O)c(F)c1)NCc1ccc(C(C)(C)C)cc1
InChIKey: KNVCQGUNZBFZMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.59, ALogP 3.89, HBA 5, HBD 3, PSA 108.89, QED 0.41
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: JWLNIQCJSHVJLM-MUPNOLHXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.68, ALogP 6.3, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COC(=O)CNc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1F
InChIKey: MAIGOBNYCOCKSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.55, ALogP 4.28, HBA 4, HBD 3, PSA 62.72, QED 0.27
Compound (SMILES): CCOC(=O)CNc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1F
InChIKey: QREUOLKLLDFIBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.58, ALogP 4.67, HBA 4, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: MHAGEKXFJBXESS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.54, ALogP 3.21, HBA 4, HBD 3, PSA 106.38, QED 0.28
Compound (SMILES): CON/C(=N\Cc1ccc(NS(C)(=O)=O)c(F)c1)NCc1ccc(C(C)(C)C)cc1
InChIKey: FKAUZBOALFPAAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.55, ALogP 3.29, HBA 4, HBD 3, PSA 91.82, QED 0.35
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: PVPGYTTVYPDFLT-FKCDAAJZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 487.66, ALogP 5.9, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): CCCCCCNc1ccc2c(c1)[C@@H](c1ccccc1)[C@@H](O)[C@](CC)(CCCC)CS2(=O)=O
InChIKey: JFUWHXRFYNRIHP-JCYYIGJDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 471.71, ALogP 6.55, HBA 4, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc3[nH]cnc3c2)cc1
InChIKey: JREJFPOGBOCKQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.51, ALogP 4.44, HBA 2, HBD 3, PSA 53.07, QED 0.37