lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCCCCC)C3)c(F)c1
InChIKey: DMIIHUWNLIWYFB-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.71, ALogP 7.08, HBA 3, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1
InChIKey: GELZIKIFQXWGPV-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.77, ALogP 7.48, HBA 4, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(OC(F)(F)C(F)F)cc1)C2
InChIKey: GEUWLAHFRBQCLR-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 622.7, ALogP 7.93, HBA 4, HBD 1, PSA 58.64, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(CCCC(F)(F)F)C2
InChIKey: KFJALJLHZPROHP-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.64, ALogP 6.84, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): CC(C)(C)c1ncc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: GKNLZBGIGHIVOO-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 564.77, ALogP 6.79, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): CC(C)(C)c1cnc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: YTLUOZHUEDLNDF-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 564.77, ALogP 6.79, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CN1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIKey: NJSWCGWHVGSQIX-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 603.83, ALogP 8.13, HBA 5, HBD 1, PSA 62.3, QED 0.2
Compound (SMILES): Cc1c(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cnn1-c1ccccc1
InChIKey: IQGWXLGGPQEHFN-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 586.78, ALogP 7.19, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CN1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIKey: XWCSPGWVYSRLCV-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.8, ALogP 7.5, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(-c3ccc(Cl)cc3)s1)C2
InChIKey: RWUSKCNQKIAPCR-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 624.25, ALogP 8.47, HBA 5, HBD 1, PSA 62.3, QED 0.19
Compound (SMILES): Cc1ccc(-n2cc(CN3CCc4cc(S(=O)(=O)Nc5ccc(CCCC6CCCC6)cc5F)ccc4C3)cn2)cc1
InChIKey: FDRFPNPWLWDWTN-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.78, ALogP 7.19, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C)c(CN3CCc4cc(S(=O)(=O)Nc5ccc(CCCC6CCCC6)cc5F)ccc4C3)c2C)cc1
InChIKey: UKRTYGVANCAREZ-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 614.83, ALogP 7.81, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): Cc1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: NALUHFIXAFGMBH-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 667.81, ALogP 9.12, HBA 4, HBD 1, PSA 54.34, QED 0.17
Compound (SMILES): Cc1nn(C)c(C)c1CN1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIKey: GXWHKZFTVBXTBM-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.73, ALogP 6.05, HBA 5, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): Cc1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)c(C)n1-c1ccncc1
InChIKey: JJLJHOVXFSLHBA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 600.8, ALogP 7.5, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): CC(C)(C)n1cc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: VQSICVLOOSEAMZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 566.79, ALogP 6.69, HBA 5, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCCc5ccccc5)cc4F)ccc3C2)cc1
InChIKey: OCUNYJSVMZDBNU-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.83, ALogP 7.93, HBA 4, HBD 1, PSA 58.64, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cc1
InChIKey: BJYHJQOXKTXFGX-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 600.8, ALogP 7.54, HBA 4, HBD 1, PSA 58.64, QED 0.18
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: XKCOWGLMDPIMLW-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.78, ALogP 7.48, HBA 4, HBD 1, PSA 58.64, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCCC5)cc4F)ccc3C2)cc1
InChIKey: LNKICVDRQYZAJN-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.79, ALogP 7.48, HBA 4, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCS(=O)(=O)c5ccccc5)cc4F)ccc3C2)cc1
InChIKey: PGLGGOMEIHSLRG-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 664.87, ALogP 6.77, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCOCC5)cc4F)ccc3C2)ccn1
InChIKey: JIBIMTSHPGDZFD-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 581.75, ALogP 6.07, HBA 6, HBD 1, PSA 80.76, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCOCC5CCCCO5)cc4F)ccc3C2)cc1
InChIKey: OLYQZNVBSIEUGK-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 624.82, ALogP 6.49, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCOCC5CCCO5)cc4F)ccc3C2)cc1
InChIKey: MBSPTVSJOGAWLE-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 610.79, ALogP 6.1, HBA 6, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCOC5)cc4F)ccc3C2)cc1
InChIKey: IIYWTMDLKMPMRK-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 580.77, ALogP 6.33, HBA 5, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCC[C@H]5CCOC[C@H]5F)cc4F)ccc3C2)cc1
InChIKey: RASDWLGCCDDZGK-NLGDKJDOSA-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.78, ALogP 6.67, HBA 5, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCOCC(F)(F)F)cc4F)ccc3C2)cc1
InChIKey: ZPXBTJVJANWUQZ-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 622.73, ALogP 6.87, HBA 5, HBD 1, PSA 67.87, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCOC5CCCCC5)cc4F)ccc3C2)cc1
InChIKey: VVDAIRNRNUGOIF-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 608.82, ALogP 7.25, HBA 5, HBD 1, PSA 67.87, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCOC5CCCC5)cc4F)ccc3C2)cc1
InChIKey: TVVBXYVBLRLBQK-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 608.82, ALogP 7.25, HBA 5, HBD 1, PSA 67.87, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCC[C@H]5CCOC[C@@H]5F)cc4F)ccc3C2)cc1
InChIKey: RASDWLGCCDDZGK-GOXGLGGOSA-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 612.78, ALogP 6.67, HBA 5, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2cnc(C(C)(C)C)cn2)C3)c(F)c1
InChIKey: LOQBSBORDMYESV-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 568.76, ALogP 6.27, HBA 6, HBD 1, PSA 84.42, QED 0.26
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ncc(C(C)(C)C)cn2)C3)c(F)c1
InChIKey: YAYJKMXCNWHYBH-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.76, ALogP 6.27, HBA 6, HBD 1, PSA 84.42, QED 0.26
Compound (SMILES): CC(C)(C)c1cnc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIKey: SUGCNIQADYRTRS-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 578.8, ALogP 6.83, HBA 5, HBD 1, PSA 75.19, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(CCc1ccc(C(F)(F)F)cn1)C2
InChIKey: HCKUOXPLYYSYGC-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 589.7, ALogP 7.15, HBA 4, HBD 1, PSA 62.3, QED 0.26
Compound (SMILES): CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(C(C)Cc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: JMUJBIFSDKTHGS-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 580.81, ALogP 7.87, HBA 4, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIKey: HWPUWWDPILIOSW-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 590.85, ALogP 8.43, HBA 3, HBD 1, PSA 49.41, QED 0.26
Compound (SMILES): CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(C(C)Cc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIKey: ZXPVARYISBIGGK-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 578.84, ALogP 8.43, HBA 3, HBD 1, PSA 49.41, QED 0.22