lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: UAWQOJPPXFIHFG-PQGZZJJASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1502.71
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: ULAUBRZEDRJBPS-LZDGYXANSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1474.66
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: RCRNNEUQBTTZGH-IEEDBFOLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 1488.68
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: KDRCAHUBNIAWGX-CBRLISLCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 1483.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23c2ccccc2-c2ccccc23)cc1
InChIKey: QTPXQCXENAOLDX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420.45, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UDNWTBGZZKWBQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.48, ALogP 4, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3C(=O)NC(=O)C34c3ccccc3-c3ccccc34)ccc21
InChIKey: WZALTAUXOYNIPC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 520.52, ALogP 3.63, HBA 6, HBD 1, PSA 117.69, QED 0.36
Compound (SMILES): Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1
InChIKey: XZKOEECWYVUHSS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 542.29, ALogP 4.61, HBA 8, HBD 1, PSA 134.01, QED 0.29
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: KDRCAHUBNIAWGX-HUKZQLBGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1483.67
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: RUKQSCLVTYXPKC-GTZUEQJBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1497.69
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: RUKQSCLVTYXPKC-CRPFYVNLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1497.69
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XDGIQCPEDBKPQF-ORNBABENSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1497.69
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XDGIQCPEDBKPQF-CRPFYVNLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1497.69
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-KCPNNARTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1511.72
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-TVNBJCEBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1511.72
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-NYPOAQQXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1511.72
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CCSSCC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
InChIKey: XBXJZPJRHLDPHP-FCCDPDDGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1511.72
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: BDLRTNRNLOVFJY-SYJSCWGBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-17 from human GLP-1R expressed in CHO cell membranes incubated for 120 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1579.44
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: GQHAHPQLCBBLDS-IVAFLUGOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.6, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.6
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1
InChIKey: VQAXOIUGIWGEFE-WBPHRXDCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 481.62, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCCCS4(=O)=O)c3)n[nH]c2C1
InChIKey: LLHYIISPPGQGTN-JFGZAKSSSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.62, ALogP 3.93, HBA 6, HBD 2, PSA 109.74, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)CC4)c3)n[nH]c2C1
InChIKey: YXHJHTILTPQTEF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.62, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
InChIKey: TVHDLBOMEGOWNE-SINBQTRASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.62, ALogP 4.12, HBA 5, HBD 2, PSA 98.66, QED 0.55
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: SFNLOYSFTSUDRG-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.56, ALogP 3.01, HBA 6, HBD 2, PSA 109.74, QED 0.61
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
InChIKey: KWTDVQYZRZTJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
InChIKey: SDZFNFGEAWBFTM-DVKBMCPXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.61, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.58
Compound (SMILES): C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
InChIKey: JNRFIKALOWSUBG-DAVFGYKESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR induction for 2 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.59, ALogP 3.79, HBA 6, HBD 2, PSA 109.74, QED 0.54
Compound (SMILES): CC1Cn2c(C(=O)O)cc3cccc(c32)S1
InChIKey: FZQNKPROVWTNOO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 233.29, ALogP 2.83, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): O=C(O)c1cc2cccc3c2n1CCS3
InChIKey: FPAYQJNEBGJOAB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 219.26, ALogP 2.45, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): O=C(O)c1cc2cccc3c2n1CCC3
InChIKey: BFCHTANYIYJEKK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 131000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 201.22, ALogP 2.29, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)n2c3c(cccc13)SCC2
InChIKey: MSSCQNJHTCSNHM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 233.29, ALogP 2.75, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): Cc1c(C(=O)O)n2c3c(cccc13)CCC2
InChIKey: JQFKQKBNLSPLHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 215.25, ALogP 2.59, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)n2c3c(cccc13)OCC2
InChIKey: VJMSVWADLPRVOE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 217.22, ALogP 2.04, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIKey: IZEGKBIRXDMEQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.48, ALogP 5.22, HBA 4, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCC3
InChIKey: YELYDBRWUVIBSV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 5.06, HBA 3, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCO3
InChIKey: GYXCCVUCWNJZJK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.41, ALogP 4.51, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIKey: NKNPHHGNUNPDRP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.5, ALogP 5.61, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
InChIKey: XOMAOOTVWOCYAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.46, ALogP 5.45, HBA 3, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCO3
InChIKey: LWIJJFXBSZFQMN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.44, ALogP 4.9, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3(=O)=O
InChIKey: WOYADNGUIJORMA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.5, ALogP 4.29, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3
InChIKey: WLXWGKQBHKCGOD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.53, ALogP 6, HBA 4, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S+]3[O-]
InChIKey: RWBITVLVWMQUOJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.53, ALogP 5.02, HBA 4, HBD 1, PSA 74.52, QED 0.34
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3(=O)=O
InChIKey: BTBUZFMVFUFDSU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.53, ALogP 4.68, HBA 5, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3
InChIKey: WOGLKUSZJCJORI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): O=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3
InChIKey: SPYVTODDKXWTQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.95, ALogP 6.26, HBA 4, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1c(CCCOc2ccc3c(c2)CCCC3)c2cccc3c2n1CCS3
InChIKey: HASLVVNHEHIJPI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)ccc1Cl
InChIKey: XWIOEODLFVLVCY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.92, ALogP 5.42, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl
InChIKey: NZEFYOHVASXLPS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.94, ALogP 5.73, HBA 4, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)CCC3)cc(C)c1Cl
InChIKey: ADSBNQANHZZEKS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.9, ALogP 5.57, HBA 3, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)OCC3)cc(C)c1Cl
InChIKey: AKECYKAJCUSQLB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.87, ALogP 5.01, HBA 4, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl
InChIKey: VTXXZVJSZRWWRU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.97, ALogP 6.12, HBA 4, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl
InChIKey: POKYVKHUQBRKCF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.35, ALogP 6.22, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)OCC3)cc(C)c1Cl
InChIKey: IDBFWRWCAUOMEX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide from Mcl-1 (unknown origin) incubated for 1.5 hrs by FPA competition assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.32, ALogP 5.67, HBA 4, HBD 1, PSA 60.69, QED 0.51
Compound (SMILES): COCCCc1c(C(=O)O)n(CCN2CCOCC2)c2c(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)cccc12
InChIKey: NXIRNRIXHFBWOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay
Measurement: Ki = 0.454 nM (pChEMBL 9.34000015258789)
Descriptors: MW 737.92, ALogP 3.47, HBA 11, HBD 1, PSA 134.84, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4O)ccc3[nH]2)cc1
InChIKey: JLWSAKLQYQDRPS-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.48, ALogP 6.4, HBA 2, HBD 2, PSA 48.91, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4C(N)=O)ccc3[nH]2)cc1
InChIKey: JAWYCUCOUVBJQW-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.51, ALogP 5.8, HBA 2, HBD 2, PSA 71.77, QED 0.46
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: CWVYHHGFLJFAPN-LFIBNONCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.52, ALogP 6.9, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): CC(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: JOVJTERTKUPLKL-LFIBNONCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.53, ALogP 6.75, HBA 2, HBD 2, PSA 48.91, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4CO)ccc3[nH]2)cc1
InChIKey: OROOGJWXBBLLFR-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.51, ALogP 6.19, HBA 2, HBD 2, PSA 48.91, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: NWCRPUDZGTWWAP-QGOAFFKASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.61, ALogP 8.04, HBA 3, HBD 2, PSA 67.01, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4N)ccc3[nH]2)cc1
InChIKey: XHARVNDXBPUMDR-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.5, ALogP 6.28, HBA 2, HBD 2, PSA 54.7, QED 0.42
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: GEVKFYGTGFJHID-LFIBNONCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.53, ALogP 6.66, HBA 2, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4NS(C)(=O)=O)ccc3[nH]2)cc1
InChIKey: PEYYAOOSJPQYED-LFIBNONCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.59, ALogP 6.07, HBA 3, HBD 2, PSA 74.85, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(F)c(F)c3)nc2c1
InChIKey: HXIMJNUHEWBMQU-YRNVUSSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.46, ALogP 5.05, HBA 3, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): Cc1ccc(/C=C/c2nc3cc(-c4ccccc4NS(C)(=O)=O)ccc3[nH]2)cc1
InChIKey: YYAOTCPTWXCDQT-SDNWHVSQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.51, ALogP 5.08, HBA 3, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: WFXDLMXRMQDIGV-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.93, ALogP 5.43, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: DOPAAWGONQMHIP-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.48, ALogP 5.79, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: WOGDLBWDHJPLGV-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.48, ALogP 5.67, HBA 4, HBD 2, PSA 84.08, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(OCC(F)(F)F)cc3)nc2c1
InChIKey: CZRADHIUKWGGHF-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.5, ALogP 5.71, HBA 4, HBD 2, PSA 84.08, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4NS(C)(=O)=O)ccc3[nH]2)cc1
InChIKey: ZZMXKPXEMOPFCL-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 431.56, ALogP 5.9, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4NS(C)(=O)=O)ccc3[nH]2)cc1
InChIKey: GRUYEJOLVKNPLX-XNTDXEJSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.55, ALogP 4.84, HBA 4, HBD 2, PSA 78.09, QED 0.46
Compound (SMILES): CC(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: WDSYYVXPVIETFO-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.42, ALogP 6.47, HBA 2, HBD 2, PSA 48.91, QED 0.41
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: WGEYEGJSZQCJOM-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.41, ALogP 6.62, HBA 2, HBD 1, PSA 45.75, QED 0.39
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: DEPBBRAWAGMCKY-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccccc3C(F)(F)F)nc2c1
InChIKey: HZTDHVDOWLGLQH-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: JARKBRAORHFMDK-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 438.45, ALogP 6.53, HBA 3, HBD 2, PSA 58.14, QED 0.37
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: NNMIYXODOSQCAM-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.9, ALogP 6.28, HBA 2, HBD 2, PSA 48.91, QED 0.43
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)nc2c1
InChIKey: ZJMZJFZVCIVNBL-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.52, ALogP 5.92, HBA 4, HBD 2, PSA 83.05, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccccc3)nc2c1
InChIKey: TYGHUKPXISIAIZ-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.45, ALogP 4.05, HBA 3, HBD 2, PSA 88.84, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(F)cc3)nc2c1
InChIKey: DUELRCOKXDCVQL-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 4.19, HBA 3, HBD 2, PSA 88.84, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: GNBVSCWQHRHPOS-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.45, ALogP 5.07, HBA 3, HBD 2, PSA 88.84, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: OEDVPJOHKMEERN-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.45, ALogP 4.95, HBA 4, HBD 2, PSA 98.07, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: FJLOLWSIYRFDNS-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.45, ALogP 4.95, HBA 4, HBD 2, PSA 98.07, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C/c2nc3cc(-c4ccccc4S(N)(=O)=O)ccc3[nH]2)cc1
InChIKey: JMQNNKRJCWFHKC-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.51, ALogP 4.45, HBA 4, HBD 2, PSA 98.07, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(S(=O)(=O)C(F)(F)F)cc3)nc2c1
InChIKey: RICHUFIPOKYOBA-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.52, ALogP 4.34, HBA 5, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C\c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-ZROIWOOFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(CCc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: BRLXLXKMAJHYAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.47, ALogP 6.26, HBA 2, HBD 2, PSA 48.91, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(CCc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: BYXNUXUMQOLVTB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.47, ALogP 4.68, HBA 3, HBD 2, PSA 88.84, QED 0.47
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccccc3)nc2c1
InChIKey: AEQYKXPJKINHKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 352.44, ALogP 4.86, HBA 2, HBD 2, PSA 48.91, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: SUKMTWBHAUNRSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.43, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccccc3)nc2c1
InChIKey: WGWCVPORZHGYPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.44, ALogP 3.28, HBA 3, HBD 2, PSA 88.84, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: SYGWQFIVYUDURB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.43, ALogP 4.3, HBA 3, HBD 2, PSA 88.84, QED 0.45