lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
InChIKey: DLNYDTVESZUAMA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.38, ALogP 1.02, HBA 6, HBD 2, PSA 76.62, QED 0.87
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3c[nH]c4ccccc34)CC1)N2
InChIKey: VMVNHGAMUZIEBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.47, ALogP 3.74, HBA 5, HBD 3, PSA 89.17, QED 0.49
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CNCCc1ccncc1)N2
InChIKey: KZQUFNYGJYYMLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.36, ALogP 1.61, HBA 6, HBD 3, PSA 95.06, QED 0.62
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCc3ccccc3C1)N2
InChIKey: NRBYISKXRADZBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.38, ALogP 2.44, HBA 5, HBD 2, PSA 73.38, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)CCN(CC1=Nc3cccc4c(=O)[nH]nc(c34)N1)C2
InChIKey: NSZFUOFCFIBXNF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.43, ALogP 2.45, HBA 7, HBD 2, PSA 91.84, QED 0.71
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)N2
InChIKey: UOMKEYFSXGXYAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.51, ALogP 2.79, HBA 7, HBD 2, PSA 110.76, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: XBLPJYARGFIYBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.51, ALogP 1.39, HBA 8, HBD 2, PSA 119.99, QED 0.6
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2
InChIKey: RJWJDXGGEANTKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.48, ALogP 1.52, HBA 7, HBD 2, PSA 110.76, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: PYYUSRJCVZBTDU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.51, ALogP 1.69, HBA 7, HBD 2, PSA 110.76, QED 0.64
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccccc3)CC1)N2
InChIKey: FBRRYYLADVWKMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.49, ALogP 1.39, HBA 7, HBD 2, PSA 110.76, QED 0.65
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)N2
InChIKey: KVBYVVFWOFARLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.48, ALogP 2.4, HBA 7, HBD 2, PSA 110.76, QED 0.58
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)N2
InChIKey: YJAGZRRILFTSPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.93, ALogP 2.04, HBA 7, HBD 2, PSA 110.76, QED 0.62
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2
InChIKey: ZWKRUZAZOTZJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.48, ALogP 1.52, HBA 7, HBD 2, PSA 110.76, QED 0.63
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: JTCBWEHMCWPRHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.57, ALogP 2.51, HBA 7, HBD 2, PSA 110.76, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: VEYPYKICHYBXSH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.59, ALogP 2.68, HBA 7, HBD 2, PSA 110.76, QED 0.59
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: JJGMVDAGYLREBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.59, ALogP 2.9, HBA 7, HBD 2, PSA 110.76, QED 0.58
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)N2
InChIKey: FFXCQMLBOCOVDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.96, ALogP 2.43, HBA 7, HBD 2, PSA 110.76, QED 0.6
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3cccc(F)c3)CC1)N2
InChIKey: OOGYBTCMBOVWII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.5, ALogP 1.91, HBA 7, HBD 2, PSA 110.76, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: IFAJMHIPVBMFOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.54, ALogP 1.78, HBA 8, HBD 2, PSA 119.99, QED 0.59
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: LSVWDGZJCTZWBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.53, ALogP 1.36, HBA 8, HBD 3, PSA 136.78, QED 0.51
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC1)N2
InChIKey: PLXLVZBDQOWZGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.61, ALogP 3.44, HBA 7, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
InChIKey: NZFIMCRBWYOGGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.5, ALogP 0.97, HBA 8, HBD 3, PSA 136.78, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1
InChIKey: LUXCCQGRBOTZCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.33, ALogP 1.9, HBA 6, HBD 3, PSA 108.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
InChIKey: CHTWJKKJXMYHGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.41, ALogP 1.67, HBA 6, HBD 3, PSA 116.31, QED 0.65
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(CNS(=O)(=O)c1ccccc1)N2
InChIKey: ORFYJYLOCQRHGD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.38, ALogP 1.36, HBA 6, HBD 3, PSA 116.31, QED 0.65
Compound (SMILES): O=C(NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1)c1ccc([N+](=O)[O-])cc1
InChIKey: OSWGQLWFDRBYKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg, Md.), as follows: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 3.0 μg/ml of DNase I-activated herring sperm DNA (Sigma, Mo.), 30 micromolar [3H]nicotinamide adenine dinucleotide (62.5 mci/mmole), 15 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by adding enzyme and incubating the mixture at 25° C. After 2 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 30% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/C) and washed three times with 70% ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.32, ALogP 1.72, HBA 7, HBD 3, PSA 142.38, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCNCCc2ccc(Cl)cc2)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: WWKSYRSOVZNFOY-HMDXBLRFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Compound 75 was serially diluted 3 fold in DMSO for 10 points and 1 μL was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 100 μM final concentration of SAH and negative control (0% inhibition standard) contained 1 μL of DMSO. Compound 75 was then incubated for 30 minutes with 40 μL per well of EZH2 wild-type and mutants at 8 nM in pH 7.6 assay buffer (20 mM BICINE, 100 mM KCl, 1 mM DTT, 0.002% Tween 20, 0.005% BSG). A substrate mix at 10 μL per well was added which contained 5-adenosylmethionine-Cl (SAM) at 150 nM and tritiated SAM at 100 nM, and biotinylated oligonucleosome at 150 nM in pH 7.6 assay buffer. Quenched enzyme reaction was transferred to a streptavidin-coated Flashplate (Perkin Elmer, catalog number SMP410), allowed to bind for one hour, and detected on a TopCount NXT HTS (Perkin Elmer).
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 549.03, ALogP -0.38, HBA 12, HBD 6, PSA 197.9, QED 0.15
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(F)cc3)C4)n[nH]c2c1
InChIKey: SYMXGYXFLGDULR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 499.52, ALogP 5.36, HBA 4, HBD 3, PSA 97.9, QED 0.31
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccsn3)C4)n[nH]c2c1
InChIKey: NZXZOMXHKCFGLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.55, ALogP 4.68, HBA 6, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)n[nH]c2c1
InChIKey: XDJGNPSZQSWJCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 566.64, ALogP 5.01, HBA 7, HBD 3, PSA 126.92, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(S(=O)(=O)c3ccc(N5CCOCC5)nc3)C4)n[nH]c2c1
InChIKey: IMRNHDKHIFRPST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 603.68, ALogP 4.01, HBA 8, HBD 3, PSA 140.33, QED 0.26
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(S(=O)(=O)c3ccc(Oc5ccccc5)nc3)C4)n[nH]c2c1
InChIKey: ZAZCOTLEJQPTSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 610.67, ALogP 5.96, HBA 7, HBD 3, PSA 137.09, QED 0.2
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cc(C#N)ccn3)CC4)n[nH]c2c1
InChIKey: QOQRQEXVIKWWJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 521.56, ALogP 4.53, HBA 6, HBD 3, PSA 134.58, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(F)cc3)CC4)n[nH]c2c1
InChIKey: XTSYILHHSBYBSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 513.55, ALogP 5.41, HBA 4, HBD 3, PSA 97.9, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccsn3)CC4)n[nH]c2c1
InChIKey: PUKXVGNSCKHPOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.58, ALogP 4.72, HBA 6, HBD 3, PSA 110.79, QED 0.33
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(S(=O)(=O)c3ccc(F)cc3)C4)n[nH]c2c1
InChIKey: MUYQAYNWVDOGRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.58, ALogP 4.91, HBA 5, HBD 3, PSA 114.97, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccccc3)CC4)n[nH]c2c1
InChIKey: JTGAYUADAXCEGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.58, ALogP 5.63, HBA 4, HBD 3, PSA 80.83, QED 0.3