lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: FCHRLJLBTYFIRH-KDOFPFPSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.45, ALogP 3.63, HBA 5, HBD 3, PSA 97.28, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)NC[C@H]1C(=O)Nc1cc(-c2cccc(CO[C@H](C)C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: OEJJYQSFUFSDIF-RZQQEMMASA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.49, ALogP 4.33, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): C[C@@H](OCc1cccc(-c2cc(NC(=O)C3CCC(=O)NC3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: NOAADKRQURWKEY-VTBWFHPJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.49, ALogP 4.47, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: NEJUPBOSADBOHL-KRWDZBQOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.48, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.46
Compound (SMILES): C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: WXPKQKSGSNWWEP-KZULUSFZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.89, ALogP 4.42, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)O3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: OJNKUHQHSCWKHQ-CWTRNNRKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.87, ALogP 4.85, HBA 6, HBD 2, PSA 94.48, QED 0.43
Compound (SMILES): C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)C3CCC(=O)NC3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: SRPADNPPYYZVQT-IURRXHLWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 538.93, ALogP 5.26, HBA 5, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIKey: XCTMIXBCGTYLOE-AWEZNQCLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 562.42, ALogP 4.9, HBA 5, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): CC(C)(OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: HQXLVHNWEWVTNR-KRWDZBQOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.48, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.46
Compound (SMILES): CC(C)(OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: WOFVAGNRUFZEET-KRWDZBQOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.94, ALogP 5.12, HBA 5, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1
InChIKey: KDCJAGWQXFAWAO-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.88, ALogP 5.28, HBA 5, HBD 2, PSA 85.25, QED 0.39
Compound (SMILES): C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F
InChIKey: FYXTZPJFLCBYMX-CJNGLKHVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 524.9, ALogP 4.87, HBA 5, HBD 2, PSA 85.25, QED 0.43
Compound (SMILES): C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(F)c2)c1)C(F)(F)F
InChIKey: FCDCGSTVKKLQLG-CJNGLKHVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 524.9, ALogP 4.87, HBA 5, HBD 2, PSA 85.25, QED 0.43
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIKey: VYMWXTYEFQRIGN-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.88, ALogP 5.28, HBA 5, HBD 2, PSA 85.25, QED 0.39
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: OGAJYANOXJCEKH-INIZCTEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.93, ALogP 5.26, HBA 5, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: FVJWMQPCPFEGMV-INIZCTEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.93, ALogP 5.26, HBA 5, HBD 2, PSA 85.25, QED 0.4
Compound (SMILES): C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2C2CCOCC2)c1)C(F)(F)F
InChIKey: XFKWLFKDGHENST-CJNGLKHVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.93, ALogP 4.1, HBA 6, HBD 2, PSA 94.48, QED 0.58
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIKey: KAGGILBELNAMCV-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 544.43, ALogP 4.76, HBA 5, HBD 2, PSA 85.25, QED 0.42
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIKey: WSDOYLZYOCFAEF-INIZCTEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 492.89, ALogP 4.35, HBA 5, HBD 2, PSA 85.25, QED 0.51
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIKey: CQJUCDZJUHEJIT-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.88, ALogP 4.49, HBA 5, HBD 2, PSA 85.25, QED 0.46
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1
InChIKey: MXJWFEVQHXVTFI-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.88, ALogP 4.49, HBA 5, HBD 2, PSA 85.25, QED 0.46
Compound (SMILES): O=C1C[C@H](C(=O)Nc2cc(-c3cc(Cl)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIKey: NDGICYRGNGOBHG-HNNXBMFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 510.88, ALogP 4.49, HBA 5, HBD 2, PSA 85.25, QED 0.46
Compound (SMILES): C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: NIALCPOOEXGFKI-FZKQIMNGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.9, ALogP 4.28, HBA 5, HBD 3, PSA 97.28, QED 0.44
Compound (SMILES): C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: APGQYBLWPGCTES-RHSMWYFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.46, ALogP 4.22, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: OAIPKLXKTJXJFI-RHSMWYFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.46, ALogP 4.22, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: XMRAZVDAGNZIRB-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 521.93, ALogP 4.67, HBA 5, HBD 3, PSA 97.28, QED 0.42
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: USLRTKIDSBWSOB-INIZCTEOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 4.75, HBA 5, HBD 2, PSA 85.25, QED 0.44
Compound (SMILES): O=C1NC[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)N1
InChIKey: PMQIQFOCJLNUBQ-QGZVFWFLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.86, ALogP 4.03, HBA 5, HBD 3, PSA 97.28, QED 0.42
Compound (SMILES): C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: OSFABSZGUJSLLW-FZKQIMNGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.9, ALogP 4.28, HBA 5, HBD 3, PSA 97.28, QED 0.44
Compound (SMILES): C[C@@H](OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: PSNWXOFXLMCZPA-KZULUSFZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.89, ALogP 4.42, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC(C)(OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: JTCISAKXSUKGFK-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.93, ALogP 4.67, HBA 5, HBD 3, PSA 97.28, QED 0.42
Compound (SMILES): CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZOXIZUODRYETOU-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.92, ALogP 4.81, HBA 5, HBD 3, PSA 97.28, QED 0.38
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F
InChIKey: QAURPGIKEDPJBA-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 505.47, ALogP 4.16, HBA 5, HBD 3, PSA 97.28, QED 0.42
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: DZJVFWWNFLRIFK-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.46, ALogP 4.29, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC(C)(OCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: OVPQBAXMNQKUTB-GOSISDBHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.92, ALogP 4.81, HBA 5, HBD 3, PSA 97.28, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cn(-c4ccccc4)nn3)n2)cc1
InChIKey: GJAQQKJDEHDCCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 uM [gamma-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 uM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25 C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 uL of the stock solution was placed in a 96 well plate followed by addition of 2 uL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 uM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25 C.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.5, ALogP 3.16, HBA 8, HBD 1, PSA 116.65, QED 0.53
Compound (SMILES): O=c1c(N2CCOCC2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1
InChIKey: MRHRMQNRCKSQMH-UHFFFAOYSA-N
Target: Opioid growth factor receptor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TC84
Assay: Radioligand Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1nM [3H]-nociceptin (NEN; 87.7 Cl/nimole) with 10-20 ug membrane protein in a final volume of 500uL binding buffer (10mM MgCl2, 1mM EDTA, 5% DMSO, 50mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by three filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 2-3 hours. Fifty uL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 326.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.59, ALogP 3.98, HBA 6, HBD 0, PSA 50.6, QED 0.75