lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN1CCC1
InChIKey: LRZJFGQTXFKLHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 543.4, ALogP 3.6, HBA 7, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCNC(C)=O
InChIKey: CFOUMODXZDZQSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.87, ALogP 3.81, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(C)=O
InChIKey: DYYFQDXLUYZKPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.87, ALogP 3.81, HBA 6, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OCCNC(C)=O
InChIKey: CXPFXSZABUYPDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.32, ALogP 4.32, HBA 6, HBD 3, PSA 105.24, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3C(F)(F)F)ncnc2cc1OCCNC(C)=O
InChIKey: NLQQNMZMFMGGET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.32, ALogP 4.79, HBA 6, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3Cl)ncnc2cc1OCCNC(C)=O
InChIKey: YEPJSPZWMLQZDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tyrosine Kinase Assay: EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.77, ALogP 4.43, HBA 6, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(=O)CN(C)C
InChIKey: PDIFYYQHVFGSAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.94, ALogP 3.35, HBA 7, HBD 3, PSA 108.48, QED 0.3
Compound (SMILES): COC(=O)c1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIKey: UEVIOTIVRIDBMS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.25, ALogP 3.25, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)c1cccc2c1-c1ccccc1C2(O)C(F)(F)F
InChIKey: STXAPIKTOCNBKD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.25, ALogP 3.25, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(c1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC1
InChIKey: QBRJUUPUJYTHRF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.31, ALogP 3.31, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COC(=O)c1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIKey: HSWLEGZVPLEDSX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition Assay: The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.7, ALogP 3.91, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCC2)cc2c1-c1ccccc1C2(O)C(F)(F)F
InChIKey: IFSCBPVTGKFEPZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition Assay: The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.34, ALogP 3.62, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C#N)CCCC1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: ADGZEMSWFJNDIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.43, ALogP 3.59, HBA 5, HBD 2, PSA 96.21, QED 0.74
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)NS(C)(=O)=O
InChIKey: AWCUIJQFLVDGFM-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.58, ALogP 3.01, HBA 6, HBD 3, PSA 118.59, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc2c(N[C@@H]3C[C@@H](O)[C@@H](O)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: JWLUCBOIYBBDCB-BFYDXBDKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.44, ALogP 0.77, HBA 8, HBD 4, PSA 130.7, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc2c(N[C@@H]3CC[C@](C)(O)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: RXPSHRJIOZEJRY-UZLBHIALSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.47, ALogP 2.19, HBA 7, HBD 3, PSA 110.47, QED 0.64
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(N3CCCC3=O)cc12
InChIKey: YZKHTERFMCPLDP-KDOFPFPSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 359.41, ALogP 2.25, HBA 5, HBD 2, PSA 92.73, QED 0.88
Compound (SMILES): Cn1nccc1-c1cc2c(N[C@H]3CC[C@@](C)(O)CC3)c(C(N)=O)cnn2c1
InChIKey: YHJVPBGKOHFVLH-XVDXERDNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.44, ALogP 1.94, HBA 7, HBD 3, PSA 110.47, QED 0.65
Compound (SMILES): C[C@]1(O)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C(N)=O)cc23)CC1
InChIKey: ZXZAXKASIXJZHR-XLOAEROZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.47, ALogP 2.3, HBA 6, HBD 4, PSA 135.74, QED 0.51
Compound (SMILES): [C-]#[N+]c1ccc(-c2cc3c(N[C@H]4CC[C@@](C)(O)CC4)c(C(N)=O)cnn3c2)cc1
InChIKey: CRSARVOMCJQGGG-LMTLIKQPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.46, ALogP 3.76, HBA 5, HBD 3, PSA 97.01, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4cncnc4)cc23)CC1
InChIKey: SWNPBOPZUAINOD-DHFPXDALSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.43, ALogP 2, HBA 7, HBD 3, PSA 118.43, QED 0.65
Compound (SMILES): COc1cccc(-c2cc3c(NC4C5CC6CC4CC(O)(C6)C5)c(C(N)=O)cnn3c2)c1
InChIKey: CZLSGBPNEBDSKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.52, ALogP 3.46, HBA 6, HBD 3, PSA 101.88, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3c(NC4C5CC6CC4CC(O)(C6)C5)c(C(N)=O)cnn3c2)cc1
InChIKey: PHYQXCCNHUZFGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 416.53, ALogP 3.76, HBA 5, HBD 3, PSA 92.65, QED 0.6
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccnc4)cc23)CC[C@]1(C)N
InChIKey: MZYWNVPKQJNFLZ-UTKZUKDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.48, ALogP 2.81, HBA 6, HBD 3, PSA 111.33, QED 0.65
Compound (SMILES): Cc1ccncc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: PNXMWOHTAXWIEX-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(N5CCCC5)nc4)cc23)CC[C@]1(C)N
InChIKey: NEMJXXIWWOHQRG-NLFFAJNJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 447.59, ALogP 3.41, HBA 7, HBD 3, PSA 114.57, QED 0.55
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C(=O)NC5CC5)cc4)cc23)CC[C@]1(C)N
InChIKey: VHMQVVFEFDHMOQ-RLWLMLJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.58, ALogP 3.31, HBA 6, HBD 4, PSA 127.54, QED 0.45
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C(N)=O)cc23)CC[C@]1(C)N
InChIKey: POVXEIHJPUXABH-JPYJTQIMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.52, ALogP 2.52, HBA 6, HBD 4, PSA 141.53, QED 0.5
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: RAJWNLUZKFESJZ-YKSBVNFPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.54, ALogP 3.38, HBA 6, HBD 4, PSA 127.54, QED 0.49
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: OUMHYFKEKIQRPP-NLFFAJNJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.57, ALogP 3.12, HBA 6, HBD 3, PSA 118.75, QED 0.55
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(CO)cc4)cc23)CC[C@]1(C)N
InChIKey: PZGWIJSAMUTVLT-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.52, ALogP 2.91, HBA 6, HBD 4, PSA 118.67, QED 0.52
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc5ncccc45)cc23)CC[C@]1(C)N
InChIKey: PVSMMWOFSKJHFZ-BWKNWUBXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.54, ALogP 3.97, HBA 6, HBD 3, PSA 111.33, QED 0.46
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N
InChIKey: FZRCYLHAVMWIIO-VGSWGCGISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.49, ALogP 2.51, HBA 7, HBD 4, PSA 148.63, QED 0.49
Compound (SMILES): COc1ncc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: QDBNFWJVJDQIDK-IERDGZPVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 409.49, ALogP 2.22, HBA 8, HBD 3, PSA 133.45, QED 0.59
Compound (SMILES): COc1cncc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: TUGBRRCENTXTCG-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@@]1(C)O
InChIKey: NPIRZUMAGGQJIG-XMSQKQJNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.48, ALogP 3.45, HBA 5, HBD 3, PSA 92.65, QED 0.65
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: IBCHUKMRJKBCBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 436.49, ALogP 2.85, HBA 6, HBD 4, PSA 112.88, QED 0.5
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccc4scnc4c3)cc2c1NC12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: XCYREQXYNMROGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.57, ALogP 3.32, HBA 8, HBD 4, PSA 125.77, QED 0.36
Compound (SMILES): CC1(C)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PCPIKCFUSRCHFD-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 348.45, ALogP 4.09, HBA 4, HBD 2, PSA 72.42, QED 0.75
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(N4CCOCC4=O)cc23)CC[C@]1(C)N
InChIKey: WFVYKLVIMHSCQJ-QRWLVFNGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.48, ALogP 1.11, HBA 7, HBD 3, PSA 127.98, QED 0.71
Compound (SMILES): C[C@]1(O)CCCC[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: XAEPWWXGYRFQSV-RXVVDRJESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 364.45, ALogP 3.21, HBA 5, HBD 3, PSA 92.65, QED 0.66