lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ncc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc21
InChIKey: NOACXJUBWDKBMI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.9, ALogP 1.82, HBA 7, HBD 4, PSA 107.97, QED 0.49
Compound (SMILES): CCn1cc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc2n1
InChIKey: JKGUVPIMRAKWNX-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 432.9, ALogP 1.82, HBA 7, HBD 4, PSA 107.97, QED 0.49
Compound (SMILES): CC(C)n1ncc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc21
InChIKey: BXTPOKZENHBBIF-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 446.93, ALogP 2.38, HBA 7, HBD 4, PSA 107.97, QED 0.48
Compound (SMILES): CC(C)n1cc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc2n1
InChIKey: RMULMAQEEVAHOK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 446.93, ALogP 2.38, HBA 7, HBD 4, PSA 107.97, QED 0.48
Compound (SMILES): COc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)OCCO3)c1Cl
InChIKey: GZDAQYONOZGVSU-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 452.89, ALogP 1.23, HBA 8, HBD 4, PSA 117.84, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2OCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GVIPYXRETQCEAK-YVTYUBGGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 478.93, ALogP 1.54, HBA 8, HBD 4, PSA 117.84, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FNGPIWRVOVSPHX-SQKWCZRTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 464.9, ALogP 1.15, HBA 8, HBD 4, PSA 117.84, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3sccc3c2Cl)cc1
InChIKey: AZPHXEUMUOTBID-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.97, ALogP 3.06, HBA 7, HBD 4, PSA 99.38, QED 0.45
Compound (SMILES): OC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OJIRUCBFCNKXQL-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.93, ALogP 1.93, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VNSIKTOSEJRWHA-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 468.96, ALogP 1.94, HBA 8, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VKAJBGTXRWETDO-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 422.86, ALogP 1.22, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ORJWBBUVRPYWDH-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 438.86, ALogP 0.92, HBA 8, HBD 5, PSA 128.84, QED 0.48
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: HWNDJDRMQGDAFU-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.44, ALogP 0.87, HBA 7, HBD 4, PSA 108.61, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XLCHWBMIOCYXIY-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 408.83, ALogP 1.17, HBA 7, HBD 4, PSA 108.61, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JJUJVBDYEZEXMO-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 404.89, ALogP 1.93, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CCCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LEXQZHVTSWGXTE-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.92, ALogP 2.32, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CCCS4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WNKQCMJGKHMMIF-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 436.96, ALogP 2.48, HBA 6, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): CC1(C)COc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc2O1
InChIKey: HHTHIOSXVKFADI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.92, ALogP 2, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): CC1Cc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)ccc2O1
InChIKey: ZBGKEJJBOZSURV-AJRMUJOLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.89, ALogP 1.77, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GBPUJJPXXGPBPA-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.9, ALogP 1.89, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)COCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QAKAKIQPEMYTNC-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.86, ALogP 1.31, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OC=CO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SCGDSSDLXOKMOC-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 0.788 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.85, ALogP 1.69, HBA 7, HBD 4, PSA 108.61, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QFKHENQOLBDBLO-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 438.93, ALogP 1.93, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): O=S1(=O)CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21
InChIKey: YLOJDFDBOQARES-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.93, ALogP 0.61, HBA 8, HBD 4, PSA 133.52, QED 0.51
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1
InChIKey: MCFYSPBESUIDOY-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 9.63 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.56, ALogP 3.33, HBA 5, HBD 4, PSA 90.15, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3)c2C)cc1
InChIKey: BSCSTQGEEMCBHF-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 464.56, ALogP 3.17, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccc(F)cc3)c2C)cc1
InChIKey: WDYNNNGIXYTMNA-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 482.55, ALogP 3.31, HBA 6, HBD 4, PSA 99.38, QED 0.41
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1-c1ccccc1
InChIKey: ZKXOBDVDMBLXTH-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 478.54, ALogP 2.54, HBA 7, HBD 4, PSA 108.61, QED 0.45
Compound (SMILES): Cc1c(Br)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: UWCIREKYDCUMHK-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.34, ALogP 1.63, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3Cl)c2C)cc1
InChIKey: IWTPKMNIEYSWJW-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 499, ALogP 3.82, HBA 6, HBD 4, PSA 99.38, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3cccc(C#N)c3)c2C)cc1
InChIKey: QTKYGDYEIXSMMI-RQKPWJHBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 489.57, ALogP 3.04, HBA 7, HBD 4, PSA 123.17, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccsc3)c2C)cc1
InChIKey: PDSASZGOQZXOKX-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 470.59, ALogP 3.23, HBA 7, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3cccs3)c2C)cc1
InChIKey: IZINPQXTSFFRRA-ZGLCYIBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 470.59, ALogP 3.23, HBA 7, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ITPVCQIIDNERCQ-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 0.629 nM (pChEMBL 9.199999809265137)
Descriptors: MW 438.93, ALogP 2.55, HBA 7, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CRWDMTYWPUBEDF-MJCUULBUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.86, ALogP 1.83, HBA 7, HBD 3, PSA 97.61, QED 0.69
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CRWDMTYWPUBEDF-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing hSGLT2 were seeded into a 96-well culture plate at a density of 5x104 cells/well in RPMI medium 1640 containing 10% fetal bovine serum. The cells were used 1 day after plating. They were incubated in pretreatment buffer (10 mM HEPES, 5 mM Tris, 140 mM choline chloride, 2 mM KCl, 1 mM CaCl2, and 1 mM MgCl2, pH 7.4) at 37 C. for 10 min. They were then incubated in uptake buffer (10 mM HEPES, 5 mM Tris, 140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, and 1 mM 14C-nonlabeled AMG pH 7.4) containing 14C-labeled AMG (8 uM) and the inventive compound or dimethyl sulfoxide (DMSO) vehicle at 37 C. for 2 h. Cells were washed twice with washing buffer (pretreatment buffer containing 10 mM AMG at room temperature) and then the radioactivity was measured using a liquid scintillation counter. IC50 was determined by nonlinear regression analysis using GraphPad PRISM [Katsuno, K. et al. J. Pharmacol. Exp. Ther. 2007, 320, 323-330].
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 422.86, ALogP 1.83, HBA 7, HBD 3, PSA 97.61, QED 0.69