lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nn(Cc2c(C)cccc2C)c2cc(C(=O)O)ccc12
InChIKey: UIPLPZSGCLGMIE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 308.38, ALogP 3.96, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12
InChIKey: OXTVESNPFZCAKO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.22, ALogP 4.65, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCC(=O)O)ccc12
InChIKey: DUXJJLJDOZJAQJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.27, ALogP 4.97, HBA 3, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(/C=C/C(=O)O)ccc12
InChIKey: GZJXDYRMDFNOGE-VQHVLOKHSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.26, ALogP 5.05, HBA 3, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): Cc1cccc(C)c1Cn1nc(C(C)C)c2ccc(CC(=O)O)cc21
InChIKey: CHZBOAVQOZQUER-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 336.44, ALogP 4.45, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc2c(C3CC3)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: IPKPKRCWBHIYMX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.26, ALogP 4.9, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1cccc(C)c1Cn1nc(Cl)c2ccc(C(=O)O)cc21
InChIKey: MJJNAHPCNZQFIE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.77, ALogP 4.05, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): [C-]#[N+]c1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12
InChIKey: DGYWLQBULWRKEK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 346.17, ALogP 4.64, HBA 3, HBD 1, PSA 59.48, QED 0.7
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c2nc(Cc3nnn[nH]3)ccc12
InChIKey: LJYNIMLLSWBJOM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 374.24, ALogP 3.2, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)cnc12
InChIKey: IZKAMFDIMWTAFJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.18, ALogP 3.79, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(-c3nnn[nH]3)cnc12
InChIKey: XJKWVCFFEVPASU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.21, ALogP 3.27, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): Cc1nn(Cc2cccc(Cl)c2Cl)c2cc(-c3nnn[nH]3)cnc12
InChIKey: MDGBPPNVDVUEBF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.21, ALogP 3.27, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): Cc1cccc(Cl)c1Cn1nc(C)c2ncc(-c3nnn[nH]3)cc21
InChIKey: NWGJXPHFILWYCU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.79, ALogP 2.93, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Cc1ccc(C)c(Cn2nc(C)c3ncc(-c4nnn[nH]4)cc32)c1
InChIKey: MCWXHSAWTMREQD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 319.37, ALogP 2.58, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2C2CC2)c2cc(-c3nnn[nH]3)cnc12
InChIKey: KKEHRCXNWIVIHK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.83, ALogP 3.5, HBA 6, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)cnc12
InChIKey: WYKTUAODSNPKIE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.21, ALogP 4.05, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): CCc1nn(Cc2c(C)cccc2Cl)c2cc(C(=O)O)cnc12
InChIKey: MMEADCLKMLJOJT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.79, ALogP 3.7, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(-c3nnn[nH]3)cnc12
InChIKey: CHILEOYFCZUBDL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.24, ALogP 3.53, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): O=C(O)c1cnc2c(Cl)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: QUODMFUSKPAJBO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.6, ALogP 4.14, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cccc(Cl)c1Cn1nc(Cl)c2ncc(C(=O)O)cc21
InChIKey: APUYTWRFCHYMMA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 336.18, ALogP 3.79, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Clc1cccc(Cl)c1Cn1nc(Cl)c2ncc(-c3nnn[nH]3)cc21
InChIKey: SLNACHWZTKZDLX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 380.63, ALogP 3.62, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1Cn1nc(Cl)c2ncc(-c3nnn[nH]3)cc21
InChIKey: NZOSXOVFKQTUAJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.21, ALogP 3.27, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(-c3nnn[nH]3)ccc12
InChIKey: RAYCKHBJHZXXQJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.25, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(F)(F)C(=O)O)ccc12
InChIKey: ABUBIFLUOATHFV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.2, ALogP 4.88, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2C2CC2)c2cc(CCC(=O)O)ccc12
InChIKey: UXVNKZHKSALNLD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.86, ALogP 4.94, HBA 3, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cc1cccc(C)c1Cn1c(=O)n(C(C)C)c2ccc(C(=O)O)cc21
InChIKey: VLVGSTUHSCEXSF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 338.41, ALogP 3.75, HBA 4, HBD 1, PSA 64.23, QED 0.79
Compound (SMILES): COC(=O)c1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: PQSBJGDPJKGBTP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 2.53, HBA 5, HBD 2, PSA 115.56, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIKey: HADQUZRTYDLKCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.39, ALogP 2.44, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): COC(=O)c1ccc2cc(C(=O)Nc3c(O)cccc3C(=O)O)ccc2c1
InChIKey: KCSXRMABVASOGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 365.34, ALogP 3.28, HBA 5, HBD 3, PSA 112.93, QED 0.48
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)Nc3c(O)cccc3C(=O)O)ccc2c1
InChIKey: FNPOPJWUHYLTIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.31, ALogP 3.19, HBA 4, HBD 4, PSA 123.93, QED 0.54
Compound (SMILES): COC(=O)c1ccc2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2c1
InChIKey: BIORTLFUMKDRIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.34, ALogP 3.58, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIKey: HCLWZROXCXGIPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.32, ALogP 3.49, HBA 3, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3cc(C(=O)OC)ccc3c2)c1
InChIKey: BLEFZBFZWRUMCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 4.06, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3cc(C(=O)O)ccc3c2)c1
InChIKey: OSXMAGOWYPMGJQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.32, ALogP 3.49, HBA 3, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)Nc3cccc(S(=O)(=O)O)c3)ccc2c1
InChIKey: MIRMTKMPHRUACT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.37, ALogP 3.04, HBA 4, HBD 3, PSA 120.77, QED 0.61
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc3cc(C(=O)OC)ccc3c2)cc(C(=O)OC)c1
InChIKey: XHHSLVVTJFBLTI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.41, ALogP 3.45, HBA 7, HBD 1, PSA 108, QED 0.5
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccc3cc(C(=O)O)ccc3c2)cc(C(=O)O)c1
InChIKey: LQCWGTRZEFBRRY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.32, ALogP 3.19, HBA 4, HBD 4, PSA 141, QED 0.53