lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: BTWDWNAWMKULEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.56, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C
InChIKey: AHCIYSVQHQBDEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.51, ALogP 3.9, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: QYTYCKLIPDRLNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.54, ALogP 4.29, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)cc1C(C)(C)C
InChIKey: QAILTYMAZIQAFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 340.47, ALogP 4.59, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CC2)c(=O)cc1C(C)(C)C
InChIKey: PTMKJKXYUSGBPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 318.46, ALogP 3.48, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C(C)(C)C
InChIKey: WERDYYMJAKNKQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.59, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: NGZROCSLOHPOTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.65, ALogP 5.67, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: OWATUWQTDPKPDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells membrane by [35S]-GTPgammaS assay
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.62, ALogP 5.28, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CNC(=O)c1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
InChIKey: QGBWLAVVBBEGCQ-VBIJGHLJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 519.55, ALogP 2.49, HBA 8, HBD 3, PSA 123.55, QED 0.42
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(=O)N(C)C)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GFOFSZZGBBJUPO-XCRMWBDFSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.58, ALogP 2.83, HBA 8, HBD 2, PSA 114.76, QED 0.47
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C(C)=O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: JMTJQGAMQVTDMS-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.54, ALogP 3.33, HBA 8, HBD 2, PSA 111.52, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: WRACOSLBAUYQOQ-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.51, ALogP 3, HBA 8, HBD 2, PSA 118.24, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(Cl)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: FAWAZAWGOJUXDV-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.94, ALogP 3.78, HBA 7, HBD 2, PSA 94.45, QED 0.52
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIKey: QJLHXGXDXMLJLM-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 476.53, ALogP 3.44, HBA 7, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIKey: MZIWUVAPRYAGMM-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.51, ALogP 3, HBA 8, HBD 2, PSA 118.24, QED 0.53
Compound (SMILES): COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: WACSSQGELZNGOK-STYOYIMCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 667.71, ALogP 1.49, HBA 12, HBD 4, PSA 165.84, QED 0.25
Compound (SMILES): COc1ccc([C@@]23Oc4cc(O[C@H]5COC[C@H](CO)O5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: YZZOWMCNPSTCOM-CVGIZIDSSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 607.66, ALogP 2.15, HBA 10, HBD 3, PSA 136.38, QED 0.35
Compound (SMILES): COc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: PYRHQQZNFDRIGQ-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.55, ALogP 2.91, HBA 7, HBD 2, PSA 112.25, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(Cl)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: QGAOOBALZRBQLX-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.99, ALogP 3.7, HBA 6, HBD 2, PSA 88.46, QED 0.55
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChIKey: MOXXQFNQDDSJHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.4, ALogP 3.15, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: CAIIUUQRGUIPCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as reduction in anti-IgE-mediated tryptase release by cell based assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 368.41, ALogP 4.9, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: URPFBJNQPVGDFU-BUDVOAMLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK C-terminal domain binding to ITAM
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 746.71, ALogP -2.7, HBA 11, HBD 11, PSA 333.11, QED 0.06
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ccc4cn[nH]c4c3)n2)cc1OC
InChIKey: NKTQPBWZINMNES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as IL4 production by cell based assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
InChIKey: RSUKUXYTJJCQKG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.42, ALogP 5.33, HBA 5, HBD 3, PSA 87.14, QED 0.42
Compound (SMILES): CN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIKey: YOYMBHSZARGJMA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.8, ALogP 4.34, HBA 5, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): CCN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)c1ccccc1Cl
InChIKey: WUNZTFBHHZYLEC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.82, ALogP 4.73, HBA 5, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)c1
InChIKey: BVPQGHTZXKNBCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.76, ALogP 4.45, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DKDRRZIRAAABEN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.95, ALogP 3.68, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: IUTUNANTVVQXCT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.91, ALogP 3.91, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: UIAQHDUGAOFVJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of Aurora A kinase at Thr288 in human MDA-MB-468 cells after 2 hrs by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: ZIUBLEYDJKVVAZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.35, ALogP 2.76, HBA 6, HBD 4, PSA 130.23, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)O)n1
InChIKey: JRXBMCCODQDYEB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)OC)n2)cc1
InChIKey: BOXJYFLYJAOIIZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 378.39, ALogP 3.54, HBA 8, HBD 2, PSA 102.44, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: DYZNHQCKJOEZRJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 348.37, ALogP 2.16, HBA 6, HBD 4, PSA 136.02, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIKey: BUKMSYYNNHEANR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by 33P minase hotspot assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.33, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIKey: PZRUXYWYONKHDD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIKey: RZKXJGQEKOAZKA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.36, ALogP 3.67, HBA 6, HBD 4, PSA 124.44, QED 0.52
Compound (SMILES): Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: YLQUKPVGUGPRIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.36, ALogP 3.67, HBA 6, HBD 4, PSA 124.44, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: BAZFHAGOCKJYHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by 33P minase hotspot assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 340.77, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: OFVJQEJBUGCNRT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.32, ALogP 3.5, HBA 6, HBD 4, PSA 124.44, QED 0.52
Compound (SMILES): CC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: BHNSDIWJQXPHSQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 380.47, ALogP 0.75, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CCCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: NKKVGMALGGLPHE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.4, ALogP 2.83, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: GCFQTXXNPYVOLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 398.43, ALogP 3.08, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: PIFFTSRNYNUHHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.4, ALogP 2.69, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1
InChIKey: AZBYJNPBRNIJSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.39, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): COCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: BKTAXDHHVZLQOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.37, ALogP 1.68, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): CCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: VQGJOZLBMBECDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.38, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: TVEWYIHFSHLKRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.38, ALogP 2.36, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)NC(=N)N
InChIKey: YJSNLCXICDTNMR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.37, ALogP 2.06, HBA 4, HBD 3, PSA 108.51, QED 0.55
Compound (SMILES): CCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: WGLLOZFTMLKSGQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.47, ALogP 0.83, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: NIPIPCPRDLMPNU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.44, ALogP 0.44, HBA 5, HBD 3, PSA 133.42, QED 0.53
Compound (SMILES): CCC(=O)N1CCC(c2cc(C)c(C(=O)NC(=N)N)cc2S(C)(=O)=O)CC1
InChIKey: FUXADAMOXLPXMT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.5, ALogP 1.14, HBA 5, HBD 3, PSA 133.42, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: QUNSHWVUJWWFTL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.5, ALogP 2, HBA 5, HBD 4, PSA 159.44, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)nn1C
InChIKey: QONRMJHUJZVDMG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.44, ALogP 2.39, HBA 5, HBD 3, PSA 117.1, QED 0.51
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: ZXZKBUDCPJISJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): Cn1cncc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: UEDSNYYBBFEFCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: JGDGPFSKVYIKBP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.45, ALogP 3.36, HBA 4, HBD 3, PSA 108.51, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: YSISALONALMZKW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.47, ALogP 2.71, HBA 4, HBD 4, PSA 128.38, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: ADLMRNIWWIXEDK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.5, ALogP 3.05, HBA 4, HBD 3, PSA 119.59, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: HYYHVBJKRYOIQX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.53, ALogP 2.26, HBA 5, HBD 4, PSA 145.45, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: SZRLIPRMVVAPHY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.55, ALogP 2.6, HBA 5, HBD 3, PSA 136.66, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C3CCCC3)CC2)c(C(F)(F)F)c1
InChIKey: LSBZQRZTJHYVOB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.44, ALogP 3.22, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(C)CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: MJBPCBPWTRZBTO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.43, ALogP 3.08, HBA 3, HBD 3, PSA 99.28, QED 0.54
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4cnco4)c3)CC2)c(C(F)(F)F)c1
InChIKey: XRULFOFIOBXDAX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 485.47, ALogP 4, HBA 5, HBD 3, PSA 125.31, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: HNLFHGQATJIWEA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.48, ALogP 3.53, HBA 5, HBD 3, PSA 117.1, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: VJPXKQFVZCUMDB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.42, ALogP 3.05, HBA 4, HBD 4, PSA 119.51, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: IHADGKOGTFHZIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: WYKRFGYHTDMMFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK 293 cells by PatchXpress assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1ccccc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: REUPOOSGSYNYCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: TZUIJGLTRUKCJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: QGOFFPIIAILOFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: TXBXIEFGFYGJHN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccncc3)CC2)c(C(F)(F)F)c1
InChIKey: JIIGIBJNCCBNQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1
InChIKey: GQLSQBMTTDVNKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIKey: DFXNQXMRQVGHED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: IZNOPBBLCFPKHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.44, ALogP 2.45, HBA 4, HBD 4, PSA 142.37, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)nc3)CC2)c(C(F)(F)F)c1
InChIKey: RUPPNUAUXUYUMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.41, ALogP 2.45, HBA 5, HBD 4, PSA 132.4, QED 0.43
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1
InChIKey: RGQILMPUTAKOOX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.41, ALogP 2.06, HBA 4, HBD 5, PSA 127.1, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1
InChIKey: FUTFUSWUVZBMAS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.4, ALogP 2.68, HBA 3, HBD 4, PSA 115.07, QED 0.46
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: QSBOEASQKPQRPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.42, ALogP 3.35, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
InChIKey: VKFYSQSTERJHNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 436.41, ALogP 3.49, HBA 3, HBD 3, PSA 99.28, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1
InChIKey: LADSAFWLFOMHNF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 486.42, ALogP 4.37, HBA 3, HBD 3, PSA 99.28, QED 0.34
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)c1
InChIKey: TVDYIUIGGPMCOB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)c(C(F)(F)F)c1
InChIKey: OIIDAVBPZCMTMO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3Cl)CC2)c(C(F)(F)F)c1
InChIKey: YRGFZZKTZPMMIA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.86, ALogP 4, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: WJTDWKCHVMWMER-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.52, ALogP 5.02, HBA 3, HBD 3, PSA 99.28, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(-c4cnco4)cc3)CC2)c(C(F)(F)F)c1
InChIKey: AAUUVWFQQFOZHJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 485.47, ALogP 4, HBA 5, HBD 3, PSA 125.31, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCC(NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1
InChIKey: TVJJGKPQMUFNJJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.38, ALogP 1.67, HBA 4, HBD 5, PSA 127.1, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCCC(NC(=O)c3ccc[nH]3)C2)c(C(F)(F)F)c1
InChIKey: CETAOJVLFMUWJB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.41, ALogP 2.06, HBA 4, HBD 5, PSA 127.1, QED 0.38
Compound (SMILES): COC1Cc2c(-c3ccccc3)csc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: UUXBZLRYIRHKPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 405.56, ALogP 5.45, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): COc1ccc(-c2csc3c2CC(OC)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: QCULMSMCAAHGFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.59, ALogP 5.46, HBA 5, HBD 0, PSA 30.93, QED 0.53
Compound (SMILES): COC1Cc2c(-c3ccc(C)cc3)csc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GLBRVWCLOHSDAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.59, ALogP 5.76, HBA 4, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2ccsc23)cc1
InChIKey: ZZQIGFUYNABBCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 299.44, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COC1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: QQTHDTCMPMXZHM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.47, ALogP 3.78, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): OC1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ANNXVJQHLLVXBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.44, ALogP 3.13, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C1=Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: NCZBEGDTXJBOJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.42, ALogP 4.24, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: HUYGISWFIHJNNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 405.56, ALogP 5.49, HBA 4, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: CBLJDEYDWYIDTM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.53, ALogP 5.39, HBA 5, HBD 0, PSA 55.61, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: OLNJVHLMGIQOJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.55, ALogP 5.35, HBA 4, HBD 0, PSA 36.26, QED 0.59
Compound (SMILES): COC1Cc2c(csc2-c2ccc(C)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IDXDVRFUQHNRCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.59, ALogP 5.76, HBA 4, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COC1Cc2c(csc2-c2ccc([N+](=O)[O-])cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: SGUYVGWELHDJDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 450.56, ALogP 5.36, HBA 6, HBD 0, PSA 64.84, QED 0.39
Compound (SMILES): COC1Cc2c(csc2-c2ccc(C(F)(F)F)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GLALNCPSSXXDRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 473.56, ALogP 6.47, HBA 4, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): COC1Cc2c(csc2-c2cccc3ccccc23)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: VSDXWZBCOUIKHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.62, ALogP 6.6, HBA 4, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): COC1Cc2c(csc2-c2ccc(-c3ccccc3)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ONTPJEHMYMGTNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.66, ALogP 7.12, HBA 4, HBD 0, PSA 21.7, QED 0.3