lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc2c(c1)OCO2
InChIKey: QFOXTVJYKRBAOM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 358.4, ALogP 4.27, HBA 4, HBD 0, PSA 51.13, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc2ccccc2c1
InChIKey: YMNGQYYCAIINOT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 5.69, HBA 2, HBD 0, PSA 32.67, QED 0.45
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccccc1
InChIKey: RTEYSOOQZBKRPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 254.29, ALogP 2.98, HBA 3, HBD 0, PSA 45.81, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccccc1[N+](=O)[O-]
InChIKey: YRXHXELSVNNTGW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.29, ALogP 2.89, HBA 5, HBD 0, PSA 88.95, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: YBUOYIDNSJTKFE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 299.29, ALogP 2.89, HBA 5, HBD 0, PSA 88.95, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cccc(O)c1
InChIKey: BACAHBZAPMLKBE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.29, ALogP 2.68, HBA 4, HBD 1, PSA 66.04, QED 0.91
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: QMZXIDRFNUSIEJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 299.29, ALogP 2.89, HBA 5, HBD 0, PSA 88.95, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1
InChIKey: FHFCUNBRCLXXNQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.73, ALogP 3.63, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=NN2C(C)=O)cc1
InChIKey: BDNBFLNTGGGOFA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 284.31, ALogP 2.99, HBA 4, HBD 0, PSA 55.04, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc(N(C)C)cc1
InChIKey: VKTBEZYHENTGAR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 297.36, ALogP 3.04, HBA 4, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C2CC(c3ccco3)=NN2C(C)=O)c1
InChIKey: ITGQLUYHFYHXPK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.34, ALogP 2.99, HBA 5, HBD 0, PSA 64.27, QED 0.87
Compound (SMILES): COc1cc(C2CC(c3ccco3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: IAQIRHKCAFXUKZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.37, ALogP 3, HBA 6, HBD 0, PSA 73.5, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=NN2C(C)=O)cc1OC
InChIKey: VQBGLWOCHSFBGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 314.34, ALogP 2.99, HBA 5, HBD 0, PSA 64.27, QED 0.87
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccco3)=NN2C(C)=O)cc1OC
InChIKey: MJAWKFKVVISHQY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.37, ALogP 3, HBA 6, HBD 0, PSA 73.5, QED 0.83
Compound (SMILES): COc1cc(C2CC(c3ccco3)=NN2C(C)=O)ccc1O
InChIKey: BCXFIAXGMJGECH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.31, ALogP 2.69, HBA 5, HBD 1, PSA 75.27, QED 0.95
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cccc(Cl)c1Cl
InChIKey: HHINKWMIRPCUFT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.18, ALogP 4.28, HBA 3, HBD 0, PSA 45.81, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2
InChIKey: DLCKIBKKDKUAQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.3, ALogP 2.71, HBA 5, HBD 0, PSA 64.27, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc2ccccc2c1
InChIKey: RWSLZBVORFCWLL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 304.35, ALogP 4.13, HBA 3, HBD 0, PSA 45.81, QED 0.71
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccncc1
InChIKey: JKCKPMGEHGPOCG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.28, ALogP 2.37, HBA 4, HBD 0, PSA 58.7, QED 0.83
Compound (SMILES): c1ccc(C2=NNC(c3ccccc3)C2)cc1
InChIKey: VJFQJTFADLQQNS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 3.13, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: RJUIPSHAQLVWNM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as [33P]gamma-ATP incorporation into substrate after 40 mins by scintillation counting
Measurement: IC50 = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 621.66, ALogP 5.11, HBA 8, HBD 3, PSA 117.75, QED 0.25
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: SEWJJWOMZOWVHC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as [33P]gamma-ATP incorporation into substrate after 40 mins by scintillation counting
Measurement: IC50 = 22.41 nM (pChEMBL 7.650000095367432)
Descriptors: MW 523.52, ALogP 5.35, HBA 6, HBD 3, PSA 111.27, QED 0.3
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3C)c2N)cc1
InChIKey: QZHXXGQXMOSPCQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as [33P]gamma-ATP incorporation into substrate after 40 mins by scintillation counting
Measurement: IC50 = 8319 nM (pChEMBL 5.079999923706055)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): COC(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: QXEADBXUKXTLOJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.38, ALogP 5.41, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)O)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: VBNIDENTQUQPOG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.35, ALogP 5.32, HBA 3, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: AJHBBNODEDFSIB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 577.55, ALogP 6.04, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: ADXWTMRWKALNTF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.5, ALogP 5.56, HBA 4, HBD 2, PSA 98.15, QED 0.45
Compound (SMILES): CN(C)C(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: BNVRVBIILASXNA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 576.57, ALogP 5.56, HBA 4, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): CNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: BZAWONSKHSRVEG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 562.54, ALogP 5.22, HBA 4, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: XXARZSCOJYHVQX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 548.51, ALogP 4.96, HBA 4, HBD 2, PSA 103.94, QED 0.49
Compound (SMILES): CCNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: GRNUTPQLEGUINM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 576.57, ALogP 5.61, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: NUTIRKMNJIHUAZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.59, ALogP 6, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: TVRGAQKACWPKOD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 604.62, ALogP 6.39, HBA 4, HBD 2, PSA 89.95, QED 0.29
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)C1
InChIKey: PSSFCCDBPXTAGS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.55, ALogP 6.04, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1[C@H](O)c1ccccc1Cl
InChIKey: SGSZXPGOMQXFLD-WQGFSJIWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.5, ALogP 5.56, HBA 4, HBD 2, PSA 98.15, QED 0.45
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)NCC1CCCCC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: DRVVHLKSZGCGBO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.54, ALogP 6.93, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: ZSSVDRPXSIKSEL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 578.54, ALogP 5.54, HBA 5, HBD 1, PSA 90.39, QED 0.44
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: XVAVPHRMRYUDSE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.61, ALogP 6.72, HBA 5, HBD 1, PSA 90.39, QED 0.28
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCNCC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: VAMCEFSEJBUJAW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.47, ALogP 4.67, HBA 4, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: NDNGXVGURADJTA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 584.57, ALogP 4.34, HBA 5, HBD 1, PSA 98.23, QED 0.5
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: VXQGXUMXZIAPJP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.56, ALogP 4.94, HBA 6, HBD 1, PSA 90.39, QED 0.39
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: JZAAAVBVPHVYQO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 591.58, ALogP 6.43, HBA 5, HBD 1, PSA 87.15, QED 0.32
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: VOVVZUDSSHPXIN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 563.52, ALogP 5.65, HBA 5, HBD 1, PSA 87.15, QED 0.33
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
InChIKey: MUSHTPSJKZCHIF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 521.44, ALogP 4.62, HBA 5, HBD 1, PSA 87.15, QED 0.51
Compound (SMILES): CCCN(C(=O)CCC(=O)N1CCC(C(=O)OCC)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
InChIKey: NPPFCRRHWCZDOC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.5, ALogP 5.4, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2Cc2ccccc2Cl)CC1
InChIKey: LIAQIYABLHMDDM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 561.55, ALogP 6.55, HBA 4, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2CO)CC1
InChIKey: ZZESBDSWIIFEDW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 467.01, ALogP 3.79, HBA 5, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2)CC1
InChIKey: VNQPUFQLTSDPNT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.1, ALogP 5.38, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2F)CC1
InChIKey: KEKOABMGTXSUSR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 561.09, ALogP 5.52, HBA 5, HBD 1, PSA 87.15, QED 0.41
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIKey: XXRIUYBNAHSCTJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.57, ALogP 5.95, HBA 7, HBD 1, PSA 107.94, QED 0.32
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccccn5)CC4)cc3)oc12
InChIKey: ZYPHKPVYXZJGFZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 479.58, ALogP 5.53, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cccc(C(F)(F)F)n5)CC4)cc3)oc12
InChIKey: SJWSMPIONBPSOG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 547.58, ALogP 6.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): COc1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIKey: HTYLOAKLQSNGKD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.61, ALogP 5.54, HBA 7, HBD 1, PSA 104.28, QED 0.35
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cc(C(F)(F)F)ccn5)CC4)cc3)oc12
InChIKey: GGROTCBWTIYLDI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 547.58, ALogP 6.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): COC(=O)c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: GFMSDGXPHZGBFC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 537.62, ALogP 5.32, HBA 8, HBD 1, PSA 121.35, QED 0.31
Compound (SMILES): COC(=O)c1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIKey: PYFWYKUZEIGAMN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 537.62, ALogP 5.32, HBA 8, HBD 1, PSA 121.35, QED 0.31
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cccc(C(=O)O)n5)CC4)cc3)oc12
InChIKey: MXNBMJCAHKUOTJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 5.23, HBA 7, HBD 2, PSA 132.35, QED 0.34
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc([N+](=O)[O-])cn5)CC4)cc3)oc12
InChIKey: IGQOINNNVLPOLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.58, ALogP 5.44, HBA 8, HBD 1, PSA 138.19, QED 0.25
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(Br)cn5)CC4)cc3)oc12
InChIKey: SECXOLZQVJKIPR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 558.48, ALogP 6.29, HBA 6, HBD 1, PSA 95.05, QED 0.3
Compound (SMILES): C=C(C)c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: AWTBEZZWFBUKKS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 519.65, ALogP 6.56, HBA 6, HBD 1, PSA 95.05, QED 0.3
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6)cn5)CC4)cc3)oc12
InChIKey: MZNTVTSBOKBKLG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.68, ALogP 7.2, HBA 6, HBD 1, PSA 95.05, QED 0.23
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)cc1
InChIKey: JULCZXWWHUKDAS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 569.71, ALogP 7.51, HBA 6, HBD 1, PSA 95.05, QED 0.22
Compound (SMILES): Cc1cccc(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1
InChIKey: SBRJMGVDMGKNPW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 569.71, ALogP 7.51, HBA 6, HBD 1, PSA 95.05, QED 0.22
Compound (SMILES): COc1cccc(Cl)c1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: XLZSPUKKFAMRLY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 620.15, ALogP 7.86, HBA 7, HBD 1, PSA 104.28, QED 0.19
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: OWJPXIXEZGCOBM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 645.78, ALogP 8.47, HBA 7, HBD 1, PSA 104.28, QED 0.17
Compound (SMILES): Cc1ccc(OC(C)C)c(-c2ccc(N3CCC(CNC(=O)c4ccc(-c5nc6cc(C#N)cc(C(C)C)c6o5)cc4)CC3)nc2)c1
InChIKey: RFVZHLFBZOOMGX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 627.79, ALogP 8.29, HBA 7, HBD 1, PSA 104.28, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(F)(F)F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: VCSPEVRRTIFGPA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 681.76, ALogP 9, HBA 7, HBD 1, PSA 104.28, QED 0.17
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C(F)(F)F)ccc6OCc6ccccc6)cn5)CC4)cc3)oc12
InChIKey: UGYWZKWMWSZQMD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 729.8, ALogP 9.8, HBA 7, HBD 1, PSA 104.28, QED 0.15
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: ZJYFYQJALSAKMF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.76, ALogP 7.99, HBA 7, HBD 1, PSA 104.28, QED 0.18
Compound (SMILES): CC(C)COc1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: XROQEMOWNWGGGZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 627.79, ALogP 8.23, HBA 7, HBD 1, PSA 104.28, QED 0.17
Compound (SMILES): CC(C)c1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: QTWFJQZPRZYDRJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 597.76, ALogP 8.32, HBA 6, HBD 1, PSA 95.05, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
InChIKey: JMEKYOKPXWRIOH-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 1 (SINGLE PROTEIN), Mus musculus
UniProt: P42225
Assay: Displacement of 5-carboxyfluorescein-GpYDKPHVL-NH2 from mouse recombinant His-tagged STAT1-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)c1
InChIKey: QKZUZKFRGGGEJU-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): COC(=O)c1ccc(-c2cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)c3ccc(C#N)cc3)ccc2C(=O)NCc2ccccc2)cc1
InChIKey: UFUMDMDJGJOUAP-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
InChIKey: CHWKBLYJPQGFLA-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by surface plasmon resonance assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 750.86, ALogP 5.47, HBA 7, HBD 6, PSA 203.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1
InChIKey: OVGJRTHDFVUONI-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by surface plasmon resonance assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 750.86, ALogP 5.47, HBA 7, HBD 6, PSA 203.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C(N)=O)c2)c1
InChIKey: ZXLHZEMMIDHLKG-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C#N)c2)c1
InChIKey: DQKIRFNTQNEIDG-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): COC(=O)c1cccc(-c2cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)c3ccc(C#N)cc3)ccc2C(=O)NCc2ccccc2)c1
InChIKey: AKMDSUDHFOQJNI-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)Cc2ccc(C(C)(C)C)cc2)nc1
InChIKey: XNJZKWRGHNXPBD-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.81, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel Cav3.3 (unknown origin) expressed in HEK293 cells assessed as calcium influx by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Antagonist activity at Cav3.3 alpha1i expressed in HEK293 cells at -80 mV by standard voltage-clamp electrophysiology assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
InChIKey: ASUSKPLGQKUYGX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 375.43, ALogP 2.78, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1
InChIKey: WZVLQVVHYKFKAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.42, ALogP 1.44, HBA 9, HBD 1, PSA 106.18, QED 0.73
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)c1
InChIKey: DCLTXESZXADNCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.43, ALogP 2.78, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3nc[nH]c3c2)c1
InChIKey: NBBUAPYZXMAOGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.47, ALogP 3.26, HBA 7, HBD 2, PSA 90.4, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(F)c2Cl)CC1
InChIKey: YTPYNMPWRZSHES-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccc(F)cc2Cl)CC1
InChIKey: MLOLHUZKBBRQGQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cc(F)ccc2Cl)CC1
InChIKey: HOMZMTQWNMDXFG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)CC1
InChIKey: DXYTUUYSXFUKGC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 573.13, ALogP 5.39, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2)CC1
InChIKey: DKGJYPXOMBOOGX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.13, ALogP 5.39, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OCC)CC1
InChIKey: MBHDSOJDFQLNFI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 587.16, ALogP 5.78, HBA 6, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2OC)CC1
InChIKey: ZYWWFBFLTRGOOK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc3c2OCCO3)CC1
InChIKey: USLKJYAQVYTATE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.14, ALogP 5.15, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2F)C1
InChIKey: APAOEFPJIBMRPK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 561.09, ALogP 5.52, HBA 5, HBD 1, PSA 87.15, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(F)c2Cl)C1
InChIKey: VNAOHMJBQQCCHF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccc(F)cc2Cl)C1
InChIKey: ARQBDHMMFXWPFL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cc(F)ccc2Cl)C1
InChIKey: SPBVPHLPGXFDHA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 595.54, ALogP 6.18, HBA 5, HBD 1, PSA 87.15, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1
InChIKey: HHLDHSVHGDDFLM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 573.13, ALogP 5.39, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2)C1
InChIKey: ZIRMTKCKOSHUCW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 573.13, ALogP 5.39, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OCC)C1
InChIKey: TYQIJXHYHALHBH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 587.16, ALogP 5.78, HBA 6, HBD 1, PSA 96.38, QED 0.34
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2OC)C1
InChIKey: HXMRYCGKYYDZSG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 603.16, ALogP 5.4, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc3c2OCCO3)C1
InChIKey: ZWUQEJSWZCWBSQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.14, ALogP 5.15, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1F
InChIKey: IZXRWRGCXWYKGS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 533.04, ALogP 5.04, HBA 4, HBD 2, PSA 98.15, QED 0.5
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1cccc(F)c1Cl
InChIKey: UGZXATUGMYMVNN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1ccc(F)cc1Cl
InChIKey: GMBRPFYYUQEJQB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1cc(F)ccc1Cl
InChIKey: CNKRTZGUHDQNPA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: OJERQCMUTJNFNE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 545.08, ALogP 4.91, HBA 5, HBD 2, PSA 107.38, QED 0.46
Compound (SMILES): COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1
InChIKey: YCHSFRQJIQBNCZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 545.08, ALogP 4.91, HBA 5, HBD 2, PSA 107.38, QED 0.46
Compound (SMILES): CCOc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: YBWHECNUTBQGDX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 559.1, ALogP 5.3, HBA 5, HBD 2, PSA 107.38, QED 0.41
Compound (SMILES): COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1OC
InChIKey: YOEGQGQKXKVIOH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 575.1, ALogP 4.92, HBA 6, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1cccc2c1OCCO2
InChIKey: RWSUTCYTCZEYED-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.09, ALogP 4.68, HBA 6, HBD 2, PSA 116.61, QED 0.47
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1ccccc1F
InChIKey: ZWQDVNCYHOOHFW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.04, ALogP 5.04, HBA 4, HBD 2, PSA 98.15, QED 0.5
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1cccc(F)c1Cl
InChIKey: NSDMPRXBJOCOJX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1ccc(F)cc1Cl
InChIKey: OACXAXFUBQXTOY-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1cc(F)ccc1Cl
InChIKey: QKCQWTVPEPGGDL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 567.49, ALogP 5.7, HBA 4, HBD 2, PSA 98.15, QED 0.43
Compound (SMILES): COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCCC(C(=O)O)C1
InChIKey: YZVZHUGURPCTIL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 545.08, ALogP 4.91, HBA 5, HBD 2, PSA 107.38, QED 0.46
Compound (SMILES): COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCCC(C(=O)O)C2)c1
InChIKey: UBNBSEPZVIIISU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 545.08, ALogP 4.91, HBA 5, HBD 2, PSA 107.38, QED 0.46
Compound (SMILES): CCOc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCCC(C(=O)O)C1
InChIKey: VKBLREAORYIWRA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 559.1, ALogP 5.3, HBA 5, HBD 2, PSA 107.38, QED 0.41