lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: VDWGTMUMUISEGS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.26, ALogP 1.7, HBA 7, HBD 2, PSA 94.94, QED 0.67
Compound (SMILES): CCNc1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: PXXXJKLIYAELBV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.29, ALogP 2.09, HBA 7, HBD 2, PSA 94.94, QED 0.65
Compound (SMILES): CCN(CC)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C
InChIKey: KWUIPYRTIGQIQH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.34, ALogP 2.51, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N3CCOCC3)nc2n(C)c1=O
InChIKey: PTGQTILYRYFWNL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.32, ALogP 1.5, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CN1CCN(c2nc3c(c(-c4cc(F)ccc4Br)c2CN)c(=O)n(C)c(=O)n3C)CC1
InChIKey: PPJPCHRLGTVRBJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.37, ALogP 1.41, HBA 8, HBD 1, PSA 89.39, QED 0.6
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: TWKKVDUUNHTMJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: LBYZCKLBCNESOI-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
InChIKey: JLXMMTXJUXILOC-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F
InChIKey: LLIVYAMDALVWBN-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F
InChIKey: LLIVYAMDALVWBN-CMPLNLGQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
InChIKey: JZAPCMMWXQSGAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 291.3, ALogP 2.39, HBA 4, HBD 2, PSA 58.53, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
InChIKey: WNOAFHWKHLBACX-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.42, ALogP 3.21, HBA 5, HBD 2, PSA 82.32, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: GSYNORKHWRXRTP-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.44, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: KWKMUTBWQNMORT-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.39, ALogP 2.84, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: CWEUVEHFZMZIKU-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.39, ALogP 3.06, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 using phenacetin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O
InChIKey: HZGWWIQIWYFBPE-CHWSQXEVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-VHSXEESVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MZGCNGKPEBIHIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.45, ALogP -0.15, HBA 5, HBD 6, PSA 175.01, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AAVOCEPUXIBXKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.48, ALogP 0.24, HBA 5, HBD 6, PSA 175.01, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QSRHNUDDHJUXIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.51, ALogP 0.63, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRKSFZXFVLSKAT-FGJQBABTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRKSFZXFVLSKAT-GHVWMZMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NYTPDUFVZGTBHI-IKXQUJFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NYTPDUFVZGTBHI-GJICFQLNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUMRNNHEPJYCNI-FGJQBABTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUMRNNHEPJYCNI-GHVWMZMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.58, ALogP 1.46, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMPHTUIZFZPGAT-IKXQUJFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMPHTUIZFZPGAT-GJICFQLNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.6, ALogP 1.43, HBA 6, HBD 6, PSA 184.24, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: RXAQDYZEZSLYPN-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: PDHVJWNEQBCBEI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 432.5, ALogP 1.84, HBA 6, HBD 4, PSA 151.44, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: YVCJRLLOCSAATQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.53, ALogP 2.23, HBA 6, HBD 4, PSA 151.44, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: UFVLERDESGUDSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.53, ALogP 2.23, HBA 6, HBD 4, PSA 151.44, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1.O=C(O)C(F)(F)F
InChIKey: MXHWWXAWSIESHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.56, ALogP 2.62, HBA 6, HBD 4, PSA 151.44, QED 0.2
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: OFLBGZYKVKBXOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 390.42, ALogP 0.98, HBA 5, HBD 5, PSA 162.44, QED 0.33
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: GYZVAIIQJIJBDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.05, ALogP 4.89, HBA 5, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: RNCACLGYECEMTR-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: RKOQKCAZXCZGSF-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 100.7 nM (pChEMBL 7)
Descriptors: MW 586.9, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1
InChIKey: ZESAQYDJDZHJFL-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.44, ALogP 6.93, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: NMHPWHZUZCXAIV-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 574.46, ALogP 6.94, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3c(OC(F)(F)F)cccc3c2)cc1
InChIKey: WYWGZQRLUCSQFO-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1
InChIKey: GLTBMLMTGHGENX-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccc(OC(F)(F)F)cc3c2)cc1
InChIKey: QZFBRKKWYQRTKA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cccc(OC(F)(F)F)c3c2)cc1
InChIKey: ZWXKNVRREHSLNN-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 239.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 628.43, ALogP 7.83, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: AYWGEISQTISXEW-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 592.4, ALogP 7.24, HBA 5, HBD 2, PSA 93.45, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
InChIKey: VEXHFZLCFRSPSZ-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.93, ALogP 7.78, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-LJQANCHMSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-SFHVURJKSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIKey: QLCNDVIJFAHAFO-GOSISDBHSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 642.46, ALogP 8.39, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(C(F)(F)F)ccc2c1
InChIKey: QMZREIRRGCJPTH-SFHVURJKSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 626.46, ALogP 8.51, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1
InChIKey: ICARRUHVPUOWDW-SFHVURJKSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 592.91, ALogP 8.14, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: KNTOEHKTBLUGLN-FQEVSTJZSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CC(C)c1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: HHKKVYXTKFAECF-NRFANRHFSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 600.55, ALogP 8.61, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ITDOIINIFNQSFX-FQEVSTJZSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 602.52, ALogP 7.89, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccccc1C1CCCCC1
InChIKey: CCXJPCNMWZNEFC-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 590.55, ALogP 8.39, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): COc1ccc2cc(-c3cc(C(F)(F)F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: UTUASVOOVXPILR-INIZCTEOSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.5, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3cc(C(C)(C)C)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: URUPSHTUMQVTJI-IBGZPJMESA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.61, ALogP 5.82, HBA 5, HBD 2, PSA 93.45, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)ccc4Cl)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: PMQFLFLLOQPBCP-IBGZPJMESA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: VRBOQZKRFBOHLQ-IBGZPJMESA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QHYLLMYQPXZQNA-IBGZPJMESA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 622.04, ALogP 7.86, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): COc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: NQTQKODPPXEPJV-FQEVSTJZSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 584.07, ALogP 6.85, HBA 6, HBD 2, PSA 102.68, QED 0.19
Compound (SMILES): CCCOc1cc(Cl)cc(-c2cc(-c3ccc4cc(OC)ccc4c3)n([C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)n2)c1
InChIKey: SMMALWVNYOQSQD-QFIPXVFZSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 612.13, ALogP 7.63, HBA 6, HBD 2, PSA 102.68, QED 0.15
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4C)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: RKAMLEWVIMMUHI-NRFANRHFSA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: UXPYCHMVTKGDJP-IBGZPJMESA-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 cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 605.59, ALogP 7.35, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KYYAZARVKYZBBP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.48, ALogP 0.24, HBA 5, HBD 6, PSA 175.01, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MPPBMEYCEICRQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 416.51, ALogP 0.63, HBA 5, HBD 6, PSA 175.01, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(=N)N)c2)cc1OC.Cl
InChIKey: IKMHWORELKYQIR-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 392.44, ALogP 0.9, HBA 6, HBD 4, PSA 143.6, QED 0.39
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: OPHRNCALGOYYHS-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 332.39, ALogP 0.89, HBA 4, HBD 4, PSA 125.14, QED 0.46
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccc3ccccc3c2)c1.O=C(O)C(F)(F)F
InChIKey: VRIHNXCVSWFKKO-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.45, ALogP 2.04, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: HZJABQXHHMYKHA-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 338.43, ALogP 0.7, HBA 4, HBD 4, PSA 125.14, QED 0.45
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C#N
InChIKey: TWJGZBTVUGOMLQ-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.44, ALogP 0.17, HBA 8, HBD 5, PSA 151.85, QED 0.46
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: KMOMTWGPDMMDNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 491.08, ALogP 5.14, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIKey: BMFHZRZIYNLNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.52, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IXEYQNFHDYVRSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.58, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BQDBCWZXPYWQGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.59, ALogP 4.56, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: NTXUZPFGBADASP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.49, ALogP 3.03, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: QJBQEWSNFBPJMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.03, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: GOLNRSNUPWOWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.05, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1
InChIKey: JJOQQHOWCXQERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.94, ALogP 3.55, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(F)c2)CC1
InChIKey: AMFHRDQSGJPBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.47, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccs1
InChIKey: KHFRVSBPNUGGOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.51, ALogP 2.57, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LNLHSSBZJJKVNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: OJWOIBDHQBDTRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(F)c1F
InChIKey: FNXIHIMNVBDVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 422.48, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc3ccccc3n2)C1
InChIKey: IJEBNHPCKYYWBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.53, ALogP 4.24, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1
InChIKey: LYYTTXCSEIAHQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 437.54, ALogP 4.78, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccs2)C1
InChIKey: WPIIXBCOJALRHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.56, ALogP 3.3, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1
InChIKey: GXJGVXJVSZWVLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.58, ALogP 3.85, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cccs1
InChIKey: MXELMKSJXSFSDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.57, ALogP 3.06, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1cccs1
InChIKey: BUGXDURAZFUGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.47, ALogP 2.32, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1
InChIKey: AFYGMVTVTLNALM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1
InChIKey: ISKSUBAAYHUDJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ALMBNZHSWURVRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.93, ALogP 2.83, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3cccnc23)C1
InChIKey: NWTFCLNCCNYNPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.58, ALogP 3.79, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YCFSCWCCZHATDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.54, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(F)cc1
InChIKey: LHMHWJFZTBPLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.82