lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BXFLXAGRRWQFER-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 450.92, ALogP 1.47, HBA 7, HBD 4, PSA 108.61, QED 0.51
Compound (SMILES): CC1(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)COC1
InChIKey: BMVWEXCLEJNNNQ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 464.94, ALogP 1.86, HBA 7, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DRYZAKBSWMMQMY-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 434.92, ALogP 1.63, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CCC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ILTKKQIHCCHUPK-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 448.94, ALogP 2.02, HBA 6, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JFNUOVTWLKXYEK-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.94, ALogP 1.86, HBA 7, HBD 4, PSA 108.61, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCC4(F)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LKPHZHJFTJHMBH-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.93, ALogP 1.95, HBA 7, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCC4CSC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MLTGVCSCOQZWEX-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 481.01, ALogP 2.58, HBA 7, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): [O-][S+]1CC(CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIKey: OIBCPVDKWIYQRU-MQUDJZJPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.01, ALogP 1.59, HBA 7, HBD 4, PSA 122.44, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4(F)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CNQVHVWNQLCKLX-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.91, ALogP 1.56, HBA 7, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIKey: XDAYPZNILNASKX-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.05, ALogP 2.69, HBA 8, HBD 4, PSA 128.92, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CNC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BHGXASLBRNBSPJ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.93, ALogP 1.04, HBA 7, HBD 5, PSA 111.41, QED 0.43
Compound (SMILES): CN1CC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIKey: GFRIHFQPVDLSGC-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 463.96, ALogP 1.39, HBA 7, HBD 4, PSA 102.62, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CC4(F)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GDTAXKPFLMCLKC-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 452.91, ALogP 1.73, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CC(=O)N1CC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIKey: XRSHIDNAPGODDP-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.97, ALogP 1.3, HBA 7, HBD 4, PSA 119.69, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CN(C5COC5)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CTBKTGMPGONTDS-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506, ALogP 1.16, HBA 8, HBD 4, PSA 111.85, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CN(c5ccc(F)cc5)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ODDVSPVKEFCORY-RQKPWJHBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1994 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.02, ALogP 3.1, HBA 7, HBD 4, PSA 102.62, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4(CF)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FFESYXGUALEKFZ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 482.93, ALogP 1.81, HBA 7, HBD 4, PSA 108.61, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCCC3(F)COC3)cc2Cl)cc1
InChIKey: RQRBSJVEMCAMNY-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 18782 nM (pChEMBL 4.730000019073486)
Descriptors: MW 541.01, ALogP 2.74, HBA 8, HBD 4, PSA 117.84, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CCO4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MTFDMGPHMDXIIT-WLNBBENOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC4COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LSJZCDRZEPSGEQ-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 4948 nM (pChEMBL 5.309999942779541)
Descriptors: MW 478.97, ALogP 2.25, HBA 7, HBD 4, PSA 108.61, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC4(F)COC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BCHNVDSGXFJQJL-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.96, ALogP 2.34, HBA 7, HBD 4, PSA 108.61, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCC3(F)COC3)cc2Cl)cc1
InChIKey: PNFDVSZDYRTJLQ-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 17074 nM (pChEMBL 4.769999980926514)
Descriptors: MW 512.96, ALogP 1.96, HBA 8, HBD 4, PSA 117.84, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCC3CNC3)cc2Cl)cc1
InChIKey: UTDBAYORDQIJGX-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.98, ALogP 1.44, HBA 8, HBD 5, PSA 120.64, QED 0.36
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2cc(C)ccn12
InChIKey: ZKXBCTBEVJXSSK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 16.86 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.94, ALogP 5.55, HBA 3, HBD 0, PSA 37.61, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C)ccn12
InChIKey: OBCXJDCPGARBPX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 115.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 452.39, ALogP 6.21, HBA 3, HBD 0, PSA 37.61, QED 0.35
Compound (SMILES): CCN(Cc1ccccn1)C(=O)Cc1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C)ccn12
InChIKey: ILPWQHIEKZASOY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 21.94 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.37, ALogP 5.6, HBA 4, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C)ccn12
InChIKey: WXCBACASSXWEFP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 26.05 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.37, ALogP 5.6, HBA 4, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): COCCN(Cc1ccccn1)C(=O)Cc1c(-c2ccc(Cl)c(Cl)c2)nc2cc(C)ccn12
InChIKey: UEUYZNBMUXXLAY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 15.64 nM (pChEMBL 7.809999942779541)
Descriptors: MW 483.4, ALogP 5.23, HBA 5, HBD 0, PSA 59.73, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(C)cc2)nc2cc(C)ccn12
InChIKey: WDNQTDRSVLELNO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 397.52, ALogP 5.21, HBA 3, HBD 0, PSA 37.61, QED 0.45
Compound (SMILES): CCN(Cc1ccccn1)C(=O)Cc1c(-c2ccc(C)cc2)nc2cc(C)ccn12
InChIKey: AUNINMCWJJJEJY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Competitive Binding Assay: Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(2) all tubes were added with 20 ug of receptor protein in order;(3) the test tubes were added in order with 20 uL of drugs in certain concentrations;(4) the non-specific binding tubes were added with 20 uL of non-tagged ligand (PK11195), the final concentration of the non-tagged ligand was 0.1 mM, pre-reacted for 30 min;(5) all tubes were added in order with 25 uL 3H-PK11195, the final concentration of the labeled ligand was 1.5 nM;(6) Tris-HCl Buffer pH7.4 was used to complement the reaction volumes of all tubes to reach 200 uL;(7) the reaction was performed under 30 C. reaction condition for 1 h;(8) Then samples were applied to 49-type glass fibre filter, vacuum suction filtered, then washed with 2 ml ice-cold Tris-HCl buffer solution (50 mM Tris-HCl buffer solution, 1 mM EDTA, 5 mM MgCl2, 1 mM PMSF, 0.1% NaN3.
Measurement: IC50 = 91.02 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.51, ALogP 4.6, HBA 4, HBD 0, PSA 50.5, QED 0.48
Compound (SMILES): O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2
InChIKey: ZININGNRPUGNSL-UHFFFAOYSA-N
Target: Phosphodiesterase isozyme 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V67
Assay: Inhibition of PDE4 (unknown origin)
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 510.3, ALogP 3.33, HBA 7, HBD 0, PSA 105.84, QED 0.35
Compound (SMILES): CC1(S(=O)(=O)n2cc3c(n2)CN([C@H]2CCO[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C2)C3)CC1
InChIKey: TWFBZRZOOKTCAT-YHJVDBJQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x106 M-1s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 470.52, ALogP 2.59, HBA 7, HBD 1, PSA 90.45, QED 0.69
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)ON
InChIKey: YZWMPVHXWBGMRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition Assay: The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity (Khalifah, 1971). Phenol red (at a concentration of 0.2 mM) has been used as indicator, working at the absorbance maximum of 557 nm, with 10 mM Hepes (pH 7.5) as buffer, 0.1 M Na2SO (for maintaining constant the ionic strength), following the CA-catalyzed CO2 hydration reaction for a period of 10-100 s. The CO2 concentrations ranged from 1.7 to 17 mM for the determination of the kinetic parameters and inhibition constants. For each inhibitor at least six traces of the initial 5-10% of the reaction have been used for determining the initial velocity. The uncatalyzed rates were determined in the same manner and subtracted from the total observed rates. Stock solutions of inhibitor (1 mM) were prepared in distilled-deionized water with 10-20% (v/v) DMSO.
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.24, ALogP -0.75, HBA 9, HBD 1, PSA 139.58, QED 0.52
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)ON
InChIKey: YGMPOBRDSLWGFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition Assay: The inhibition constants (K) the compounds for four CA isozymes, CA I, II, IX and XII were determined. An Applied Photophysics (Oxford, UK) stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity (Khalifah, 1971). Phenol red (at a concentration of 0.2 mM) has been used as indicator, working at the absorbance maximum of 557 nm, with 10 mM Hepes (pH 7.5) as buffer, 0.1 M Na2SO (for maintaining constant the ionic strength), following the CA-catalyzed CO2 hydration reaction for a period of 10-100 s. The CO2 concentrations ranged from 1.7 to 17 mM for the determination of the kinetic parameters and inhibition constants. For each inhibitor at least six traces of the initial 5-10% of the reaction have been used for determining the initial velocity. The uncatalyzed rates were determined in the same manner and subtracted from the total observed rates. Stock solutions of inhibitor (1 mM) were prepared in distilled-deionized water with 10-20% (v/v) DMSO.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 265.25, ALogP -1.18, HBA 8, HBD 2, PSA 142.38, QED 0.49
Compound (SMILES): O=C(NC1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NWDKBBCVWYJPGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 429.5, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RJCLUDCGUNLXRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 411.51, ALogP 4.02, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)cn1
InChIKey: OERGTYGYDNZDQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 307.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.58, ALogP 4.95, HBA 5, HBD 2, PSA 83.14, QED 0.39