lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(-c2ccc(OCCN3CCOCC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: DIHFXIVKEACNIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.03, ALogP 3.68, HBA 7, HBD 2, PSA 105.94, QED 0.37
Compound (SMILES): COCCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)cc1Cl
InChIKey: WZBZKTRRWSFKBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.95, ALogP 4, HBA 6, HBD 2, PSA 102.7, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2ccc(OC3CCNCC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: SGPPMRNCGUJBSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.01, ALogP 4.1, HBA 6, HBD 3, PSA 105.5, QED 0.38
Compound (SMILES): NC(=O)c1cc(-c2ccc(OCCN3CCCOCC3)c(Cl)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: GFSSKROSRDYFCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.06, ALogP 4.07, HBA 7, HBD 2, PSA 105.94, QED 0.36
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)s2)CC1
InChIKey: SLQXSIWSWWIJLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.69, ALogP 3.14, HBA 8, HBD 2, PSA 99.95, QED 0.36
Compound (SMILES): NC(=O)c1cc(-c2cc(CN3CCOCC3)co2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: VOCBAFITFFMQAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.52, ALogP 2.74, HBA 7, HBD 2, PSA 109.85, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)O)ccc4c3c2)cc1F
InChIKey: OTMUDNMQAPOGBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.36, ALogP 3.93, HBA 3, HBD 3, PSA 105.41, QED 0.5
Compound (SMILES): CN1CCN(c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3n2)CC1
InChIKey: FMHLUEZLPWNQHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.49, ALogP 1.04, HBA 6, HBD 2, PSA 107.79, QED 0.65
Compound (SMILES): NC(=O)c1cc(N2CCOCC2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: GNKDSWXDPFEXHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.45, ALogP 1.12, HBA 6, HBD 2, PSA 113.78, QED 0.67
Compound (SMILES): NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: RSNWZSIJEDOSSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.58, ALogP 1.59, HBA 7, HBD 2, PSA 117.02, QED 0.57
Compound (SMILES): NC(=O)c1cc(N2CCC(N)CC2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: QNECZVHODQZKIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.49, ALogP 1.21, HBA 6, HBD 3, PSA 130.57, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)O)cc4c3c2)c(F)c1
InChIKey: DLYZOHLNFVNOBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.36, ALogP 4.23, HBA 2, HBD 3, PSA 96.18, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2ncccn2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: FGTPOHDJGJDOEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.43, ALogP 2.35, HBA 5, HBD 2, PSA 114.2, QED 0.55
Compound (SMILES): Cn1ccc2cc(-c3cc(C(N)=O)c4[nH]c5cc(C(=O)N6CCOCC6)ccc5c4n3)ccc21
InChIKey: GRUXSNQAQRIXJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.5, ALogP 3.45, HBA 5, HBD 2, PSA 106.24, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccc3sccc3c2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: IXBFYCPOZYPTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.53, ALogP 4.17, HBA 5, HBD 2, PSA 101.31, QED 0.43
Compound (SMILES): Cn1ncc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(C(=O)N6CCOCC6)ccc5c4n3)cc21
InChIKey: PFCUSDBLLGKZBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.49, ALogP 2.84, HBA 6, HBD 2, PSA 119.13, QED 0.43
Compound (SMILES): NC(=O)c1cc(-c2ccc3scnc3c2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: WVMLAANYFHUCLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.52, ALogP 3.56, HBA 6, HBD 2, PSA 114.2, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2n1
InChIKey: BZWPECKJDXQWOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.44, ALogP 2.56, HBA 6, HBD 2, PSA 127.34, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2cnoc2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: HBQLIXDWXALEFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.39, ALogP 1.94, HBA 6, HBD 2, PSA 127.34, QED 0.55
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2n1
InChIKey: QYQYZTHNJXUUQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 472.43, ALogP 2.71, HBA 6, HBD 2, PSA 119.13, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(-c3cc(C(N)=O)c4[nH]c5cc(C(=O)N6CCOCC6)ccc5c4n3)cc2)CC1
InChIKey: GYYNOUILDJTXFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.59, ALogP 2.71, HBA 6, HBD 2, PSA 107.79, QED 0.45
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: HAVLDYOVNRFDQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.44, ALogP 2.95, HBA 4, HBD 2, PSA 101.31, QED 0.55
Compound (SMILES): Cc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCN(Cc6ccccc6)CC5)ccc4c3c2)c1
InChIKey: ZGZVLMMPGWSLTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 474.61, ALogP 5.72, HBA 3, HBD 2, PSA 65.36, QED 0.34
Compound (SMILES): NC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3cccnc3)ccc12
InChIKey: SXVWWPNFNSIDRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497, ALogP 5.63, HBA 4, HBD 2, PSA 84.24, QED 0.33
Compound (SMILES): NC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: DHWJRBLFSQSGJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 582.1, ALogP 5.47, HBA 6, HBD 2, PSA 96.71, QED 0.28
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)ccc1CN1CCOCC1
InChIKey: LXKWTOIXTFHEMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 582.75, ALogP 6.34, HBA 5, HBD 2, PSA 100.89, QED 0.29
Compound (SMILES): NC(=O)c1cc(-c2ccc(C3CC3)nc2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: HDFLKWZYUZINIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.48, ALogP 3.59, HBA 5, HBD 2, PSA 97.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccc(CO)nc2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: JNIXQRNUTZAHDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.44, ALogP 2.21, HBA 6, HBD 3, PSA 117.36, QED 0.48
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)ccc1Cl
InChIKey: MPZDGMZFDQNHCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.9, ALogP 4.28, HBA 4, HBD 2, PSA 84.24, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)cn1
InChIKey: HVUOBDRMDMHNCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.49, ALogP 2.78, HBA 6, HBD 2, PSA 100.37, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: LCSGQDMBCAPBPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.52, ALogP 2.55, HBA 7, HBD 2, PSA 109.6, QED 0.48
Compound (SMILES): COC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(OC)c(F)c4)cc23)CC1
InChIKey: JHGAPYIORHUNRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.52, ALogP 3.76, HBA 5, HBD 2, PSA 117.96, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCCC(C)(O)C5)ccc4c3c2)cc1F
InChIKey: XKSGHADHPOVACR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.52, ALogP 4.22, HBA 4, HBD 3, PSA 108.65, QED 0.41
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)c(Cl)c2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: DCGMYTVQQYBPMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.89, ALogP 4.35, HBA 3, HBD 2, PSA 88.42, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1
InChIKey: XYYZRYKRDSOMSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.53, ALogP 3.26, HBA 4, HBD 2, PSA 108.73, QED 0.48
Compound (SMILES): N#Cc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)ccc1F
InChIKey: LBFAUFCJKQSJNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 442.45, ALogP 3.57, HBA 4, HBD 2, PSA 112.21, QED 0.51
Compound (SMILES): NC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: BIMCXPLBXFZUGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 486.53, ALogP 2.19, HBA 7, HBD 2, PSA 126.67, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccc3scnc3c2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: DYTSUWASUOJRHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.53, ALogP 4.17, HBA 5, HBD 2, PSA 101.31, QED 0.43