lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccccc1F
InChIKey: ZAANBLUVYOKCTJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1cccc(F)c1
InChIKey: UKIKCHAJOTYBNP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccc(F)cc1
InChIKey: WSEGBZXPUBHYQW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2cccs2)c1
InChIKey: SCDDAEJRZKATBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.46, ALogP 5.35, HBA 5, HBD 1, PSA 75.25, QED 0.47
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccsc2)c1
InChIKey: SGTNNGPHDMWFIJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 400.46, ALogP 5.35, HBA 5, HBD 1, PSA 75.25, QED 0.47
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1cccs1
InChIKey: RYNPQRDNUIKWOF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 400.46, ALogP 5.35, HBA 5, HBD 1, PSA 75.25, QED 0.47
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccsc1
InChIKey: SFXQZEKLNSEZSF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 400.46, ALogP 5.35, HBA 5, HBD 1, PSA 75.25, QED 0.47
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccccc1Cl
InChIKey: OIUIFGYONKAWIL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.88, ALogP 5.95, HBA 4, HBD 1, PSA 75.25, QED 0.41
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccc(Cl)cc1
InChIKey: BFQVDMPKAARVFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.88, ALogP 5.95, HBA 4, HBD 1, PSA 75.25, QED 0.41
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccccc1C(F)(F)F
InChIKey: MJZSVYFFKHKAGL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 255.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.43, ALogP 6.31, HBA 4, HBD 1, PSA 75.25, QED 0.36
Compound (SMILES): COc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: JQSSMIBJGOLTET-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.46, ALogP 5.3, HBA 5, HBD 1, PSA 84.48, QED 0.44
Compound (SMILES): COc1cccc(COc2ccccc2-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIKey: NKDGZKAZDDXRNV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 424.46, ALogP 5.3, HBA 5, HBD 1, PSA 84.48, QED 0.44
Compound (SMILES): Cc1ccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)cc1
InChIKey: LZTMSPBWVMLSHS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 132.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 408.46, ALogP 5.6, HBA 4, HBD 1, PSA 75.25, QED 0.45
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2F)c1
InChIKey: SVHFFSWZIXTCGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2cccc(F)c2)c1
InChIKey: DZPXMTCDNMXRKN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccc(F)cc2)c1
InChIKey: ANTLKGOUDCGSFP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.42, ALogP 5.43, HBA 4, HBD 1, PSA 75.25, QED 0.46
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: SLBPWEMCGNSNLN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 428.88, ALogP 5.95, HBA 4, HBD 1, PSA 75.25, QED 0.41
Compound (SMILES): COc1cccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)c1
InChIKey: KDLHRCFHPYMVMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 111.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.46, ALogP 5.3, HBA 5, HBD 1, PSA 84.48, QED 0.44
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCCCO
InChIKey: MGQXDWBDCRRXHJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.41, ALogP 3.87, HBA 5, HBD 2, PSA 95.48, QED 0.58
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCCCCO)c1
InChIKey: WAVJCQWBTBHBHR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 376.41, ALogP 3.87, HBA 5, HBD 2, PSA 95.48, QED 0.58
Compound (SMILES): COCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: BLIISJFFNYHJSQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 1, PSA 84.48, QED 0.65
Compound (SMILES): COCCOc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIKey: AWPNNTLQBIGTCV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.39, ALogP 3.74, HBA 5, HBD 1, PSA 84.48, QED 0.65
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2F)cc1-c1ccccc1
InChIKey: AUGJDTZBTMUZSW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 306.3, ALogP 3.85, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1/C=C/c1ccccc1
InChIKey: OZUVAHMAAGOCLL-VOTSOKGWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.34, ALogP 4.22, HBA 3, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1CCc1ccccc1
InChIKey: FXXOIDWOBMLREC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 316.36, ALogP 3.83, HBA 3, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)c(F)c2)cc1-c1ccccc1
InChIKey: DMSKBKRSSGDAHO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.3, ALogP 3.85, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc2ccccc12
InChIKey: YCXYJAWXVAGTPJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.37, ALogP 4.87, HBA 3, HBD 1, PSA 66.02, QED 0.58
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1
InChIKey: ALJUFRDQFZUKSI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 332.32, ALogP 3.41, HBA 4, HBD 2, PSA 103.32, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIKey: WAOPTRKRJRZJCH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 313.32, ALogP 3.59, HBA 4, HBD 1, PSA 89.81, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1
InChIKey: AUHIVZSATFVKFR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 313.32, ALogP 3.59, HBA 4, HBD 1, PSA 89.81, QED 0.8
Compound (SMILES): CCOCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: BXWQFTXMTQDNCI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 376.41, ALogP 4.13, HBA 5, HBD 1, PSA 84.48, QED 0.6
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCOc1ccccc1
InChIKey: UJUPDDFBPVASON-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.46, ALogP 5.17, HBA 5, HBD 1, PSA 84.48, QED 0.39
Compound (SMILES): CCOCCOc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1
InChIKey: JFSGEAMPQMCZRD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.41, ALogP 4.13, HBA 5, HBD 1, PSA 84.48, QED 0.6
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCCOc2ccccc2)c1
InChIKey: HRDGSEFEWNCNHQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.46, ALogP 5.17, HBA 5, HBD 1, PSA 84.48, QED 0.39
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(C(=O)O)c1
InChIKey: XGNJKEAKRDTBBQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.32, ALogP 3.41, HBA 4, HBD 2, PSA 103.32, QED 0.76
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(CO)c1
InChIKey: HCTZUZLUVXMVBU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.33, ALogP 3.21, HBA 4, HBD 2, PSA 86.25, QED 0.77
Compound (SMILES): COc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: MHJIDVDITHKBOW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 75.25, QED 0.89
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIKey: VPVBKONVTJZPRC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.26, ALogP 3.37, HBA 4, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)c1ccccc1
InChIKey: UWTDBVADFBXRQG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 316.32, ALogP 3.28, HBA 4, HBD 1, PSA 83.09, QED 0.75
Compound (SMILES): CNC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: HQXLUXUVAYMMSW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 269.26, ALogP 1.41, HBA 4, HBD 2, PSA 95.12, QED 0.88
Compound (SMILES): CN(C)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: COMWVCGBIDLIQW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 283.29, ALogP 1.75, HBA 4, HBD 1, PSA 86.33, QED 0.93
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)NCc1ccccc1
InChIKey: FAJNZXTZFMDAKO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 345.36, ALogP 2.98, HBA 4, HBD 2, PSA 95.12, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: UWHFUFFIJFINJJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 359.39, ALogP 3.32, HBA 4, HBD 1, PSA 86.33, QED 0.76
Compound (SMILES): COCCNC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: FFELAARMLHZZTI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 313.31, ALogP 1.42, HBA 5, HBD 2, PSA 104.35, QED 0.78
Compound (SMILES): COCCN(C)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: BTBRXUKSKHBLNV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.34, ALogP 1.77, HBA 5, HBD 1, PSA 95.56, QED 0.87
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCCCC1
InChIKey: IDALOUUWJYDJCB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.35, ALogP 2.67, HBA 4, HBD 1, PSA 86.33, QED 0.94
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCOCC1
InChIKey: CVZXURIUTYWVMV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.32, ALogP 1.52, HBA 5, HBD 1, PSA 95.56, QED 0.92
Compound (SMILES): CC(C)COc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: RHLFLZIIFJFIOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 284.31, ALogP 3.08, HBA 4, HBD 1, PSA 75.25, QED 0.92
Compound (SMILES): COCCOc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: FAZZQXMBWUYUSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.29, ALogP 2.07, HBA 5, HBD 1, PSA 84.48, QED 0.82
Compound (SMILES): N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1Cc1ccccc1
InChIKey: LLIUGNMKYFOUCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 302.33, ALogP 3.64, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: MUKPEXLYCGTSHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 226.24, ALogP 2.36, HBA 3, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): CCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIKey: PDPPJUCYOHXBNX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 254.29, ALogP 3, HBA 3, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): CCCc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: BTSLRPHDTFTNKY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Assay: Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 well plates at 50 μL/well. In addition, test compounds diluted with PBS were added at 50 μL/well. Xanthine (Wako) at 200 μM prepared with PBS was added at 100 μL/well, and the reaction was conducted for 10 minutes at room temperature. Absorbance at 290 nm was measured using a microplate reader SpectraMax Plus 384 (Molecular device). The absorbance under a condition without xanthine is 0%, and control without test compounds is 100%.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.32, ALogP 3.31, HBA 3, HBD 1, PSA 66.02, QED 0.92