lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCc2ccccc2)c1
InChIKey: WRLXUFPMRZTLAM-OAQYLSRUSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.53, ALogP 3.82, HBA 4, HBD 2, PSA 76.02, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCc2ccccc2)c1
InChIKey: STBHCHRDMCKERJ-HXUWFJFHSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.55, ALogP 4.16, HBA 4, HBD 2, PSA 76.02, QED 0.62
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCc3ccccc3)n2)CN1
InChIKey: SKTWOJWAUXIEHQ-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.44, ALogP 3.77, HBA 5, HBD 2, PSA 85.25, QED 0.56
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CC2CCCCC2)c1
InChIKey: ZDALZJFAVUPZKP-HXUWFJFHSA-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 408.55, ALogP 4.16, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2CC2CCCCC2)c1
InChIKey: ZDALZJFAVUPZKP-FQEVSTJZSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.55, ALogP 4.16, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC2CCCCC2)c1
InChIKey: QPZCYFNZRQJQPW-OAQYLSRUSA-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 422.57, ALogP 4.55, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2CCC2CCCCC2)c1
InChIKey: QPZCYFNZRQJQPW-NRFANRHFSA-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 422.57, ALogP 4.55, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)C3CNC(=O)C3CCO)nn2-c2ccccc2)c1
InChIKey: CNPAHLXSVZWKDD-UHFFFAOYSA-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 432.52, ALogP 3.17, HBA 5, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1
InChIKey: ITDPDBBVCVWRMP-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 406.46, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2F)c1
InChIKey: ITDPDBBVCVWRMP-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.46, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(O)c3)n(-c3ccccc3)n2)CN1
InChIKey: YWLVZVZILIKYSY-CQSZACIVSA-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 362.39, ALogP 2.32, HBA 5, HBD 3, PSA 96.25, QED 0.66
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(CO)c3)n(-c3ccccc3)n2)CN1
InChIKey: RVLMEARGESNBIU-MRXNPFEDSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.42, ALogP 2.11, HBA 5, HBD 3, PSA 96.25, QED 0.64
Compound (SMILES): Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(CC(F)(F)F)c2)c1
InChIKey: NTQQMVOXZRZGHU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 442.44, ALogP 4.03, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(OC)cc2)c1
InChIKey: LBIUOUFQTDEYFG-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.5, ALogP 3.58, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(OC)c2)c1
InChIKey: NMYDKQHDBZVGMF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 3.58, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(OCC(=O)O)c2)c1
InChIKey: AQECHDDBDBELIA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.51, ALogP 3.03, HBA 6, HBD 3, PSA 122.55, QED 0.45
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3C)nn2-c2ccccc2)c1
InChIKey: SETYWVKQSVZMDL-FQEVSTJZSA-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 403.49, ALogP 3.45, HBA 4, HBD 2, PSA 79.26, QED 0.66
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1
InChIKey: FOCBUCUIRMZAES-MRXNPFEDSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.94, ALogP 4.56, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: GZMCHCADLWEGHP-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 416.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCC3CCCCC3)n2)CN1
InChIKey: VLFVKCAJRYPILD-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.49, ALogP 4.49, HBA 5, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC2CCCCC2)c1
InChIKey: LHUYEYVQXCKPOZ-HXUWFJFHSA-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 436.6, ALogP 4.89, HBA 4, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1
InChIKey: HOUQBYGSDZQEKK-CYBMUJFWSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.83, ALogP 4.17, HBA 5, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIKey: RWEPYHXXKILURJ-CYBMUJFWSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.38, ALogP 3.65, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2Cl)c1
InChIKey: XTZWMYPMMWJABH-MRXNPFEDSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.94, ALogP 4.56, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2OC)c1
InChIKey: FKAWBVLBBCRZNL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.5, ALogP 3.58, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC(C)(C)C)c1
InChIKey: IGKBLLMCTKGTFY-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 396.54, ALogP 4.01, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC(C)C)c1
InChIKey: XOFXPNWVFGARSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.51, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2C2CCOCC2)c1
InChIKey: SPKOCRGJFROTIZ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.49, ALogP 2.93, HBA 5, HBD 2, PSA 85.25, QED 0.79
Compound (SMILES): CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC2CCCC2)c1
InChIKey: VNDDBSZJRVOIAO-HXUWFJFHSA-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 408.55, ALogP 4.16, HBA 4, HBD 2, PSA 76.02, QED 0.69
Compound (SMILES): CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1
InChIKey: BSZMBIDIQZNRSX-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 438.48, ALogP 4.36, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1
InChIKey: ZLWLPYCIPZFAAQ-OAHLLOKOSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.9, ALogP 4.77, HBA 4, HBD 2, PSA 76.02, QED 0.56
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2Cl)c1
InChIKey: BGXDOOMGTOJARF-OAHLLOKOSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.9, ALogP 4.77, HBA 4, HBD 2, PSA 76.02, QED 0.56
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1
InChIKey: VSOHWLGNQUCTCB-OAHLLOKOSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.9, ALogP 4.77, HBA 4, HBD 2, PSA 76.02, QED 0.56
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC(C)C)c1
InChIKey: QZHSCRHYMBRPDZ-MRXNPFEDSA-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 418.49, ALogP 4.17, HBA 4, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC(C)(C)C)c1
InChIKey: WCOCGRPGJAUIML-MRXNPFEDSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 432.52, ALogP 4.56, HBA 4, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2C)c1
InChIKey: MGHRLGHFFQATNA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.48, ALogP 4.42, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIKey: RQNZLUAQDYWSGX-CYBMUJFWSA-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 448.38, ALogP 3.65, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): OCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIKey: FRUWPMXPEGNARK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition Assay: The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.39, ALogP 2, HBA 6, HBD 4, PSA 98.74, QED 0.51