lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: YWKLVBZNIDNGPW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 380.47, ALogP 3.6, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)oc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: DKCOBYSPEYENJA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.41, ALogP 3.13, HBA 6, HBD 1, PSA 80.49, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: YBUUWYSQJCKKOC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.39, ALogP 4.85, HBA 5, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): COCCNc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: ATVVWCUBVDUYSI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.36, ALogP 4.07, HBA 6, HBD 2, PSA 89.28, QED 0.58
Compound (SMILES): CN(CCO)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: QRWPZKBCYHRTOL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 406.36, ALogP 3.44, HBA 6, HBD 2, PSA 91.49, QED 0.65
Compound (SMILES): CCN(CCOC)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: MHGGYHYVXPRIBU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.42, ALogP 4.48, HBA 6, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): COCC(=O)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
InChIKey: FWCHTVBBMWOGGE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.37, ALogP 3.62, HBA 6, HBD 1, PSA 97.56, QED 0.64
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: UFYRDSYYSNLTNS-WMMMYUQOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.35, ALogP 5.23, HBA 8, HBD 2, PSA 115.01, QED 0.29
Compound (SMILES): CCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: ASYWMKSHJIMXME-QLTSDVKISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 591.38, ALogP 5.71, HBA 8, HBD 2, PSA 115.01, QED 0.25
Compound (SMILES): CCCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: QFCUENOQPVWEEQ-MKCFTUBBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 605.41, ALogP 6.1, HBA 8, HBD 2, PSA 115.01, QED 0.22
Compound (SMILES): CC(C)n1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: UAJYUCYPYHUASE-WGPBWIAQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 605.41, ALogP 6.28, HBA 8, HBD 2, PSA 115.01, QED 0.23
Compound (SMILES): COCCn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)c(Cl)cc21
InChIKey: VLCPCAJSPKNMJN-MKCFTUBBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 621.41, ALogP 5.34, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCCOc1cccc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VEXYFWGGBMZXFA-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.54, ALogP 4.71, HBA 9, HBD 2, PSA 124.24, QED 0.27
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(C(F)(F)F)ccc21
InChIKey: FVYMLQKMUWTKBV-SJIPCVTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 576.46, ALogP 4.94, HBA 8, HBD 2, PSA 115.01, QED 0.28
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(OC(F)(F)F)ccc21
InChIKey: QDVBRCKINLGLDJ-SJIPCVTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 592.46, ALogP 4.82, HBA 9, HBD 2, PSA 124.24, QED 0.26
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2cc(Cl)ccc21
InChIKey: LUYUDFYSILUPOR-FAJYDZGRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.91, ALogP 4.58, HBA 8, HBD 2, PSA 115.01, QED 0.33
Compound (SMILES): CCCOc1ccc2c(c1)n(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)/c(=N\c1ccc(OC(F)(F)F)cc1)n2C
InChIKey: YAFVCEBVJOZSCV-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.54, ALogP 4.71, HBA 9, HBD 2, PSA 124.24, QED 0.27
Compound (SMILES): Cn1/c(=N/c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(Cl)cc21
InChIKey: ZWHKYVJQYJNPMC-FAJYDZGRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 542.91, ALogP 4.58, HBA 8, HBD 2, PSA 115.01, QED 0.33
Compound (SMILES): Cc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: WVVNRDWHUBNPAJ-GIBOGKFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 590.49, ALogP 5.25, HBA 8, HBD 2, PSA 115.01, QED 0.26
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: CQYDBHOKXJAPLY-NQUVTRGKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 604.52, ALogP 5.51, HBA 8, HBD 2, PSA 115.01, QED 0.24
Compound (SMILES): CCCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: KAXGDCVKDLAZFQ-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 632.57, ALogP 6.29, HBA 8, HBD 2, PSA 115.01, QED 0.19
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: WOURZOXAQQKDEF-ZXPTYKNPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.55, ALogP 4.92, HBA 7, HBD 2, PSA 105.78, QED 0.32
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HSTGPLBUAKBMNV-BFYITVNDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.63, ALogP 5.9, HBA 7, HBD 2, PSA 105.78, QED 0.26
Compound (SMILES): CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: POORGDSMXJTXRW-GDWJVWIDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.51, ALogP 4.75, HBA 7, HBD 2, PSA 105.78, QED 0.3
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: QOCSOYLFZWXWJI-GIBOGKFOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 606.49, ALogP 4.95, HBA 9, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): COc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: YZRQJZLHSSDVTH-KRUMMXJUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.94, ALogP 4.59, HBA 9, HBD 2, PSA 124.24, QED 0.29
Compound (SMILES): CCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HOEVLDQZMQBAPH-NQUVTRGKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 620.51, ALogP 5.34, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: ZINLDZLXUJNPJH-GDWJVWIDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 586.96, ALogP 4.98, HBA 9, HBD 2, PSA 124.24, QED 0.26
Compound (SMILES): COC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: KCFHUAKSGKPHFU-IZZDOVSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 553.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.43, QED 0.22
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PDJAYZAJEHUMDM-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.61, ALogP 5.01, HBA 3, HBD 3, PSA 91.22, QED 0.29
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3cccnc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIKey: GSURBLRTRXACOM-FPYGCLRLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.6, ALogP 4.4, HBA 4, HBD 3, PSA 104.11, QED 0.31
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: DGHYFBXFQMJKRH-VGOFMYFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.63, ALogP 4.73, HBA 3, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1
InChIKey: WLIKADIVQYNCGS-MDWZMJQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.63, ALogP 4.73, HBA 3, HBD 3, PSA 91.22, QED 0.41
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1
InChIKey: COKYMMANPAVKDA-WUXMJOGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIKey: IVUXLLAISPCXRU-BJMVGYQFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.62, ALogP 4.87, HBA 3, HBD 3, PSA 91.22, QED 0.39
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UECFQNMLGNHNSO-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: OTDAFCWROVFKOL-FSRJSHLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 600.99, ALogP 5.37, HBA 9, HBD 2, PSA 124.24, QED 0.23
Compound (SMILES): CCCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: JTQRIZQNRZXQFL-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 648.57, ALogP 6.12, HBA 9, HBD 2, PSA 124.24, QED 0.14
Compound (SMILES): CCCCOc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VCHNTBKFHNYLDD-KGGMANCPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 615.02, ALogP 5.76, HBA 9, HBD 2, PSA 124.24, QED 0.19
Compound (SMILES): CC(C)Oc1cc(Cl)cc2c1n(C)/c(=N/c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: FGBOTPMNHNVKKB-FSRJSHLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 600.99, ALogP 5.37, HBA 9, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: LOKUGNIDKBRXJC-MJPNWULPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.65, ALogP 6.13, HBA 8, HBD 2, PSA 115.01, QED 0.22
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: UDEHONWVRSTECM-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: VIJRPPVGXZJVDJ-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 634.54, ALogP 5.73, HBA 9, HBD 2, PSA 124.24, QED 0.2
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: PUAAXTJWPWHQRM-JYUHDHNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 618.54, ALogP 5.85, HBA 8, HBD 2, PSA 115.01, QED 0.21
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(C)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: FLEUGHOUWAEKGC-RLANJUCJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 632.57, ALogP 6.16, HBA 8, HBD 2, PSA 115.01, QED 0.2
Compound (SMILES): CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N/c1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: HRTZGQKOWDJYQX-QYVLQNAGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.53, ALogP 5.99, HBA 8, HBD 2, PSA 115.01, QED 0.2
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(OC(F)(F)F)cc2)nc2cc(Cl)c(Cl)cc21
InChIKey: IZJLBULLZLBHEH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced [125I]cAMP accumulation after 30 mins by scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 577.35, ALogP 5.88, HBA 8, HBD 2, PSA 113.85, QED 0.25
Compound (SMILES): CCCCCCCC(=O)[C@@H](O)CC
InChIKey: QCXZLPPMMJTYLV-JTQLQIEISA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 186.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)[C@@H](O)CC
InChIKey: OWRHIIOUJRCXDH-LBPRGKRZSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170Y mutant in Vibrio cholerae WN1977 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 214.35, ALogP 3.47, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Nc1ncc(-c2cncc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cn1
InChIKey: CUIZRUBEOONHNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 377.43, ALogP 3.07, HBA 6, HBD 2, PSA 110.86, QED 0.57
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(C)(C)C)cc1
InChIKey: ASNLEFCYIJEHPP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.13, ALogP 7.63, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(Cl)cc1
InChIKey: SLVCGBAXQWWREW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 551.47, ALogP 6.98, HBA 4, HBD 2, PSA 88.4, QED 0.2
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIKey: RPMDUAUHROOADT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 601.02, ALogP 7.23, HBA 5, HBD 2, PSA 97.63, QED 0.17
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(C(F)(F)F)cc1
InChIKey: PMIHQEYGXPMLJD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.02, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(OC(F)(F)F)c1
InChIKey: ZDDAKQIAOYLQLH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 601.02, ALogP 7.23, HBA 5, HBD 2, PSA 97.63, QED 0.17
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: PVSSSRUYJKXPKM-NRFANRHFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 585.02, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(F)c1
InChIKey: VCKLKUUEQQEJHF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.02, ALogP 6.47, HBA 4, HBD 2, PSA 88.4, QED 0.22
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(OC)c(C(F)(F)F)c1
InChIKey: HYNCRNBGXDRESJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 615.05, ALogP 7.36, HBA 5, HBD 2, PSA 97.63, QED 0.16
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LSAXTXBFQFAVON-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 619.47, ALogP 8, HBA 4, HBD 2, PSA 88.4, QED 0.17
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2cc(OC)ccc2c1
InChIKey: FDJJIEIXVPODKX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 597.11, ALogP 7.49, HBA 5, HBD 2, PSA 97.63, QED 0.15
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2c(c1)OCCO2
InChIKey: UGJSUBXSNTWCHH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 575.06, ALogP 6.1, HBA 6, HBD 2, PSA 106.86, QED 0.21
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cnc2ccccc2c1
InChIKey: KKMDQEATKJYGTG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 568.07, ALogP 6.88, HBA 5, HBD 2, PSA 101.29, QED 0.17
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)n1
InChIKey: KCLUDGINEHWPEF-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 586.01, ALogP 6.74, HBA 5, HBD 2, PSA 101.29, QED 0.19
Compound (SMILES): CCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: JOUNALRTXWKBTD-QFIPXVFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.05, ALogP 7.74, HBA 4, HBD 2, PSA 88.4, QED 0.16
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NMYGSMGORGHTCL-QHCPKHFHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIP receptor assessed as inhibition of cAMP production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 613.08, ALogP 8.13, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): CC(C)CC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: NZZQHIRRCNCZON-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 613.08, ALogP 7.99, HBA 4, HBD 2, PSA 88.4, QED 0.16
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C[C@H](CC2CC2)C(=O)c2cc3cc(Cl)ccc3n2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: YOFHXKXENHFFJZ-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 597.03, ALogP 7.35, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: JAEXKMRLWGRKSK-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 596.62, ALogP 7.61, HBA 4, HBD 2, PSA 88.4, QED 0.09
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: TVVIPGYJDALCDA-DEOSSOPVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 608.66, ALogP 7.48, HBA 5, HBD 2, PSA 97.63, QED 0.11
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC(F)(F)F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: QACGRHHYUDCDSY-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 662.63, ALogP 8.37, HBA 5, HBD 2, PSA 97.63, QED 0.08
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(C(F)(F)F)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: QLEJNCAOFVEXSA-QHCPKHFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 646.63, ALogP 8.49, HBA 4, HBD 2, PSA 88.4, QED 0.09
Compound (SMILES): CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(C)ccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: KEJZHFIOPOQFFU-VWLOTQADSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO cells assessed as inhibition of forskolin/glucagon-induced cAMP production preincubated for 30 mins before glucagon challenge measured after 30 mins using [125I]-cAMP by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 592.66, ALogP 7.78, HBA 4, HBD 2, PSA 88.4, QED 0.12
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3)c12
InChIKey: CJDIETIPXQZFNG-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.51, ALogP 3.83, HBA 7, HBD 1, PSA 81.4, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3cccnc3)c12
InChIKey: BPKVJPHJSQBOHD-SXGWCWSVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.49, ALogP 3.23, HBA 8, HBD 1, PSA 94.29, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccncc3)c12
InChIKey: ZIARJNHBAFJNEJ-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.49, ALogP 3.23, HBA 8, HBD 1, PSA 94.29, QED 0.49
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3F)c12
InChIKey: AYAFQCFVISOVNV-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3cccc(F)c3)c12
InChIKey: SMRQVKGLGMQYJP-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3)c12
InChIKey: WINTTZLWWFFZQQ-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.5, ALogP 3.97, HBA 7, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3F)c12
InChIKey: HGCPAIUDDKBYBQ-ZROIWOOFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3F)c12
InChIKey: ONFGXBXETBWLEV-PXNMLYILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.49, ALogP 4.11, HBA 7, HBD 1, PSA 81.4, QED 0.45
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)cccc3Cl)c12
InChIKey: HQJTZYJSKZBZOP-ZROIWOOFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.94, ALogP 4.63, HBA 7, HBD 1, PSA 81.4, QED 0.42
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(F)c3Cl)c12
InChIKey: CAYAPHNBHCCHDF-JYRVWZFOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(OCc3c(F)ccc(Cl)c3F)c12
InChIKey: PCKBTHSXRKJSFT-JYRVWZFOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.93, ALogP 4.77, HBA 7, HBD 1, PSA 81.4, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3)cccc21
InChIKey: GQYFVKYIQVGETG-ATVHPVEESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.49, ALogP 4.13, HBA 6, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3F)cccc21
InChIKey: PSSRYQDYNCKPMM-WJDWOHSUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3)cccc21
InChIKey: ICOFBYGBWIFPCM-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.48, ALogP 4.27, HBA 6, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): CC(Oc1cccc2c1c(/C=C1\C(=O)NN=C1c1nccs1)cn2C)c1ccccc1
InChIKey: JCHXQKZKDRYKCE-AQTBWJFISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.52, ALogP 4.69, HBA 6, HBD 1, PSA 68.51, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3F)cccc21
InChIKey: XPAOOOJKWIMGKA-UVTDQMKNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46