lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIKey: MHZLIWHOFCJYKU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 306.33, ALogP 2.81, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): N#Cc1cn(C2CC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIKey: ABWHPGGLUKLHSP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.3, ALogP 2.73, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: VUFVRARTDXMBHD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 308.34, ALogP 3.05, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): CC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: ZVYXUWSRXIVRLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.37, ALogP 3.44, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): COCCn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: HNDIPMZNLYRHTE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 310.31, ALogP 2.04, HBA 6, HBD 1, PSA 93.07, QED 0.78
Compound (SMILES): CCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: LSOYNNUHHWBKML-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 308.34, ALogP 3.37, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): N#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIKey: FBXUOKRQKMMANW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 306.33, ALogP 3.12, HBA 5, HBD 1, PSA 83.84, QED 0.81
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIKey: DKQOSCXKHQXNAR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 320.35, ALogP 3.51, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): CC(CF)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: MWQRNDQHTKTPJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.3, ALogP 2.93, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): N#Cc1cn(C2CCOC2)c2ccc(-n3cc(C(=O)O)cn3)cc12
InChIKey: UTAJYBFWSDJEMI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 322.32, ALogP 2.36, HBA 6, HBD 1, PSA 93.07, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)cc1C(=O)O
InChIKey: KAIOEIWORCOLOJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 308.34, ALogP 3.29, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc3c(c2)c(C#N)cn3CC2CC2)cc1C(=O)O
InChIKey: FJLOXIFWHOUVKH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 320.35, ALogP 3.12, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): COCCn1cc(C#N)c2cc(-n3cc(C(=O)O)c(C)n3)ccc21
InChIKey: MKUBMXCDSIHRLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.34, ALogP 2.35, HBA 6, HBD 1, PSA 93.07, QED 0.78
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)c(C(F)(F)F)n3)ccc21
InChIKey: LHKKQCDIOPSGRM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.31, ALogP 4, HBA 5, HBD 1, PSA 83.84, QED 0.76
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(-n3cc(C(=O)O)c(C(F)(F)F)n3)cc12
InChIKey: CYFUDTZFAPKDNF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 374.32, ALogP 3.83, HBA 5, HBD 1, PSA 83.84, QED 0.75
Compound (SMILES): CC(C)n1cc([N+](=O)[O-])c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: MTCBNRJYZIKJRL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 314.3, ALogP 3.01, HBA 6, HBD 1, PSA 103.19, QED 0.59
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-n3cnc(C(=O)O)n3)ccc21
InChIKey: NAAQYUGPSUIYIP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 295.3, ALogP 2.37, HBA 6, HBD 1, PSA 96.73, QED 0.8
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-n3cnc(C(=O)O)c3)ccc21
InChIKey: AKHHTVYTNKNHTM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 294.31, ALogP 2.98, HBA 5, HBD 1, PSA 83.84, QED 0.8
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3ccc(C(=O)O)s3)ccc21
InChIKey: OTMIYGLCTJPYGJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 310.38, ALogP 4.52, HBA 4, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIKey: RYVMILFDVUDFME-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 305.34, ALogP 3.85, HBA 4, HBD 1, PSA 78.91, QED 0.8
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(-c3cc(C(=O)O)ccn3)cc12
InChIKey: MHJSHOXSYFENTO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 317.35, ALogP 3.68, HBA 4, HBD 1, PSA 78.91, QED 0.8
Compound (SMILES): N#Cc1cn(C2CCOC2)c2ccc(-c3cc(C(=O)O)ccn3)cc12
InChIKey: RRZMCCWXSQIWQH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.35, ALogP 3.23, HBA 5, HBD 1, PSA 88.14, QED 0.79
Compound (SMILES): CC(CF)n1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIKey: BUYFFYCTVCNIRQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 323.33, ALogP 3.8, HBA 4, HBD 1, PSA 78.91, QED 0.79
Compound (SMILES): COCCn1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIKey: PYMCWBWAULRJHF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 321.34, ALogP 2.92, HBA 5, HBD 1, PSA 88.14, QED 0.78
Compound (SMILES): Cc1cc(C(=O)O)cc(-c2ccc3c(c2)c(C#N)cn3C(C)C)n1
InChIKey: VJUASMDGGFJGSO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.36, ALogP 4.16, HBA 4, HBD 1, PSA 78.91, QED 0.79
Compound (SMILES): CC(C)n1cc([N+](=O)[O-])c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIKey: HYGGAHFIAPCNFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.32, ALogP 3.89, HBA 5, HBD 1, PSA 98.26, QED 0.58
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)cc2cc(-c3ccccc3)[nH]c12
InChIKey: PARCOXPBBVYBFY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.33, ALogP 3.59, HBA 4, HBD 2, PSA 94.7, QED 0.6
Compound (SMILES): CC(C)c1cc2cc(-n3cc(C(=O)O)cn3)cc(C#N)c2[nH]1
InChIKey: DPDARRWLELCBKL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.31, ALogP 3.05, HBA 4, HBD 2, PSA 94.7, QED 0.78
Compound (SMILES): COCc1cc2cc(-n3cc(C(=O)O)cn3)cc(C#N)c2[nH]1
InChIKey: UUGJYWAYPKCXBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 296.29, ALogP 2.07, HBA 5, HBD 2, PSA 103.93, QED 0.77
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)cc2cc[nH]c12
InChIKey: AODLTMWWXBDIST-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.23, ALogP 1.92, HBA 4, HBD 2, PSA 94.7, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2C)CC3)c(OC)c1
InChIKey: GVDKFCJKUIICBE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.52, ALogP 4.49, HBA 8, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2Cl)CC3)c(OC)c1
InChIKey: QLCYBHPUPAQVDC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.94, ALogP 4.83, HBA 8, HBD 1, PSA 91.16, QED 0.41
Compound (SMILES): COC(=O)c1cc2cccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3ccccc3)CC4)c2s1
InChIKey: UQXQSYDVWRMHRF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.58, ALogP 5.31, HBA 8, HBD 1, PSA 81.93, QED 0.34
Compound (SMILES): COC(=O)c1cc2cccc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3ccccc3)CC4)c2o1
InChIKey: KJJXCXMAJRELOQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.51, ALogP 4.84, HBA 8, HBD 1, PSA 95.07, QED 0.37
Compound (SMILES): CCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1Cc1ccccc1)CC2
InChIKey: LCEXTUXBBIUSHU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.67, ALogP 4.38, HBA 8, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
InChIKey: FKYZVTDYHPHSOD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.06, ALogP 4.72, HBA 8, HBD 1, PSA 88.41, QED 0.39
Compound (SMILES): Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: XESPVWLFMZDIDX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.43, ALogP 4.39, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CC(C)n1nccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
InChIKey: AUXFUAWBLSLYNJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.92, ALogP 4.82, HBA 7, HBD 1, PSA 73.45, QED 0.51
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2
InChIKey: GFZXWQNVRZCTLO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.46, ALogP 4.39, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): Cn1nc2c(c1-c1ccccc1Cl)-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: JGRQVFHZCWRBGR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.87, ALogP 5.04, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
InChIKey: OLWZBHYHYCLORN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.9, ALogP 5.05, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): Cn1nccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
InChIKey: MERZGICRPNYYGE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.87, ALogP 3.77, HBA 7, HBD 1, PSA 73.45, QED 0.58
Compound (SMILES): COc1cc(OCCN2CCCC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2
InChIKey: GQMBJHVBTQJVSG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.62, ALogP 4.87, HBA 8, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3cccc4c3OCC4)ncc1CC2
InChIKey: GSMDCXLOPSZPLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.47, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2
InChIKey: FEOKKGQJBCJAOC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.6, ALogP 4.15, HBA 8, HBD 1, PSA 71.34, QED 0.46
Compound (SMILES): COc1cc(OCCN2CCCC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2
InChIKey: RFBBFPAJRLWLRU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 531.06, ALogP 5.52, HBA 8, HBD 1, PSA 77.33, QED 0.32
Compound (SMILES): Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccccc3Cl)ncc1CC2
InChIKey: NNHHPWXXBMJDEH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 387.87, ALogP 5.04, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CC1Cc2nn(C)c(-c3ccccc3Cl)c2-c2nc(Nc3ccccc3)ncc21
InChIKey: IIBCFWXFDHLVPW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.9, ALogP 5.6, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2Cl)CC3)n1
InChIKey: ALLOBHVKDVTDHL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.89, ALogP 4.26, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cc1cc2cccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4)c2o1
InChIKey: KUNRSIIDBXNCEP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: DELFIA assay: The kinase activity is measured by DELFIA assay (dissociation-enhanced lanthanide fluorescence immunoassay, Perkin Elmer). The cytoplasmic kinase domain of human IGF-1R (amino acids 964-1370) is expressed as a fusion protein with a glutathione-S-transferase tag (IGF-1R-GST) in High Five Cells (Invitrogen). Enzyme activity is measured in the presence of substances and a control substance. Poly-glutamate-tyrosine peptide (pEY, Sigma Aldrich) and biotinylated pEY (bio-pEY) are used as reaction substrates. 10 uL of substance in 25% DMSO are mixed with 30 uL of IGF-1R-GST solution (67 mM HEPES pH 7.4, 15 ug/mL pEY, 1.7 ug/mL bio-pEY, 13.3 mM MgCl2, 3.3 mM dithiothreitol, 0.0033% Brij 35, 2 ng IGF-1R-GST) in 96-well plates. The reactions are started with 10 uL of a 750 uM ATP solution. After 40 min at RT the reactions are stopped with 50 uL of stop solution (250 mM EDTA, 20 mM HEPES pH 7.4).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.48, ALogP 5.44, HBA 6, HBD 1, PSA 68.77, QED 0.43