lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnn(C3CCC3)c1)C2
InChIKey: BKWKDNFOHWMUAP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.74, ALogP 6.62, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(C)(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCOCC5)cc4F)ccc3C2)cn1
InChIKey: JRUZMAAEDNLQNB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.73, ALogP 5.33, HBA 7, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCCCC5)cc4F)ccc3C2)cc1
InChIKey: IGWWDARSZPGOGA-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 606.8, ALogP 7.4, HBA 4, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCCCC5)cc4F)ccc3C2)cc1
InChIKey: ZCEZZOOCNDPJEZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 592.82, ALogP 7.87, HBA 4, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1
InChIKey: ICLDKNZXNSRJSI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.82, ALogP 8.04, HBA 3, HBD 1, PSA 49.41, QED 0.27
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: SLPXPEHGGKZYFG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 564.81, ALogP 8.04, HBA 3, HBD 1, PSA 49.41, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCCC5)cc4F)ccc3C2)cc1
InChIKey: RMQAZCNDOPMVGC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 590.85, ALogP 8.43, HBA 3, HBD 1, PSA 49.41, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cn1
InChIKey: YWUDBQLNRARTGV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.76, ALogP 6.89, HBA 5, HBD 1, PSA 71.53, QED 0.2
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)C)nc2)C3)c(F)c1
InChIKey: MCDKBRBHEAGLOW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 553.74, ALogP 6.84, HBA 5, HBD 1, PSA 71.53, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCCCc5ccccc5)cc4F)ccc3C2)cc1
InChIKey: VAAILCXLMTULMP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.86, ALogP 8.48, HBA 3, HBD 1, PSA 49.41, QED 0.16
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)CO)cc2)C3)c(F)c1
InChIKey: SYBUPXHAMWYEDM-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 582.78, ALogP 6.46, HBA 5, HBD 2, PSA 78.87, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: FTSXEQUIWCOSHV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 563.78, ALogP 7.39, HBA 4, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)C)nc2)C3)c(F)c1
InChIKey: PKRRKQMWCBOFKF-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 551.77, ALogP 7.39, HBA 4, HBD 1, PSA 62.3, QED 0.25
Compound (SMILES): CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)C)nc2)C3)c(F)c1
InChIKey: WCKQYLHFVJAQIX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 581.8, ALogP 7.62, HBA 5, HBD 1, PSA 71.53, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCCCc5ccccc5)cc4F)ccc3C2)cn1
InChIKey: ZJFPFHMCIXQISS-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 615.82, ALogP 7.67, HBA 5, HBD 1, PSA 71.53, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCC5CCCCC5)cc4F)ccc3C2)cn1
InChIKey: MPIZCIIUSSAUDN-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 593.81, ALogP 7.62, HBA 5, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CCCCCCCCN1CCc2cc(S(=O)(=O)Nc3ccc(OCCCCCC)cc3F)ccc2C1
InChIKey: ZXKYPZFZJXJFAA-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.74, ALogP 7.3, HBA 4, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)nc2)C3)c(F)c1
InChIKey: BFCWYNPLHSTPHH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 567.77, ALogP 6.88, HBA 5, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cn1
InChIKey: QFMQFQGEOUEXHY-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 601.79, ALogP 6.93, HBA 5, HBD 1, PSA 71.53, QED 0.19
Compound (SMILES): CC(C)(C)c1ncc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)s1
InChIKey: RBIIRDZYGLPGBR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 569.81, ALogP 7.45, HBA 5, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)nc1)C2
InChIKey: ZWSPIQYMTSMJCS-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 575.67, ALogP 7.11, HBA 4, HBD 1, PSA 62.3, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: ZZTJCHQPAJDCTN-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.81, ALogP 7.43, HBA 4, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): CC(C)(C)c1cnc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)nc1
InChIKey: BNHLHAOWCXVJTH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.8, ALogP 6.83, HBA 5, HBD 1, PSA 75.19, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIKey: RQYAWYZPFCUBFM-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 671.83, ALogP 9.15, HBA 5, HBD 1, PSA 62.3, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCOCC5)cc4F)ccc3C2)cc1
InChIKey: DJIUUHDVMMWOBW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 580.77, ALogP 6.68, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCOCC5)cc4F)ccc3C2)cc1
InChIKey: WIWBNRUKGYVJEE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 592.82, ALogP 7.27, HBA 4, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(C(F)(F)F)nc1)C2
InChIKey: UEKXPKVKKQWFNQ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 576.66, ALogP 6.51, HBA 5, HBD 1, PSA 75.19, QED 0.29
Compound (SMILES): CCn1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: LFYNVRDNDMUSQS-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 524.71, ALogP 5.91, HBA 5, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(OCCC2CCOCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(C(F)(F)F)nc1)C2
InChIKey: YJSIYSNPOBHQRI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 594.63, ALogP 5.19, HBA 7, HBD 1, PSA 93.65, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(OCC(F)(F)F)nc1)C2
InChIKey: SLWLPIOQKXMAKF-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 605.7, ALogP 7.03, HBA 5, HBD 1, PSA 71.53, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)ccn1
InChIKey: NGTLUVUNHGSSPT-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 563.78, ALogP 7.39, HBA 4, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ncc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)s1
InChIKey: JYCZHMABTDDNQW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 583.84, ALogP 7.49, HBA 5, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)ccn1
InChIKey: ZIQWTAUXXMGDLV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: An MGAT2 inhibition test for test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.A 10 mg/mL microsomal fraction of human small intestine (duodenum- and jejunum-derived fraction purchased from Becton Dickinson Japan) was used as an enzyme source.The test was conducted using a flat-bottom 96-well plate (Corning).A buffer solution with final concentrations of 5 mM magnesium chloride, 1.25 mg/ml bovine serum albumin and 100 mM Tris-HCl (pH=7.5) was prepared and the microsomal fraction of human small intestine was added thereto to give a final concentration of 5 .mu.g/ml. Test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1% and a reaction was performed at room temperature for 5 min.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 577.81, ALogP 7.43, HBA 4, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2cnc(C(C)(C)C)s2)C3)c(F)c1
InChIKey: VVEBTYKAOBSQNX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 559.77, ALogP 6.9, HBA 6, HBD 1, PSA 71.53, QED 0.26
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(F)(F)F)nc2)C3)c(F)c1
InChIKey: UHIVAEYWDNJWMD-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 563.66, ALogP 7.11, HBA 4, HBD 1, PSA 62.3, QED 0.2
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2cnc(C(C)(C)C)s2)C3)c(F)c1
InChIKey: FJSWFTHVOQZKOC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: A test for MGAT2 inhibitory action of test compounds was conducted in accordance with a partially modified version of the method described in John F. Lockwood et al., Am. J. Physiol. Endocrinol. Metab., 2003, 285, E927.Bac-to-Bac Baculovirus Expression System (Life Technologies Japan) was used to express human MGAT2 in insect cells (Sf9) (Life Technologies Japan). These cells were sonicated and centrifuged at 100,000 g.times.1 hr to give a precipitate. The precipitate was used as a human MGAT2 enzyme fraction in this assay.This test was conducted using a black flat-bottom 96-well plate (Corning). A buffer solution with final concentrations of 5 mM magnesium chloride, 100 mM sucrose and 100 mM Tris-HCl (pH=7.5) was prepared and test compounds prepared in various concentrations using dimethyl sulfoxide were added thereto to give a final dimethyl sulfoxide concentration of 1%. The MGAT2 enzyme fraction was added thereto to give a final concentration of 0.5 .mu.g/ml.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 557.8, ALogP 7.45, HBA 5, HBD 1, PSA 62.3, QED 0.25