lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@H](CC#N)C2)C1
InChIKey: DBZPDOVADFHKLP-ZSZSROOQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.47, ALogP 1.54, HBA 6, HBD 2, PSA 114.77, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@@H](CC#N)C2)C1
InChIKey: DBZPDOVADFHKLP-KJGYPYNMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.47, ALogP 1.54, HBA 6, HBD 2, PSA 114.77, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2COC2)C1
InChIKey: DSNWWEIXZLXIAO-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 0.49, HBA 6, HBD 2, PSA 100.21, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@@](C)(CC#N)C2)C1
InChIKey: IVMDAZCUUNYGAH-QPBASRLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.5, ALogP 1.93, HBA 6, HBD 2, PSA 114.77, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@](C)(CC#N)C2)C1
InChIKey: IVMDAZCUUNYGAH-WXZYKRPKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 1.93, HBA 6, HBD 2, PSA 114.77, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2cc(C#N)ccn2)C1
InChIKey: YHOLAGDZXSDDPR-BETUJISGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.44, ALogP 1.17, HBA 7, HBD 2, PSA 127.66, QED 0.68
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C(C)(C)O)c2)C1
InChIKey: IQCLJRQNJINKEK-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 2.13, HBA 6, HBD 3, PSA 111.21, QED 0.57
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@H](NS(=O)(=O)CC2CC2)C1
InChIKey: SHIYOUABBILWML-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.43, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: APLGHEBYNMYFAZ-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.45, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CC(F)(F)C2)C1
InChIKey: SVHHNUAYDGGVHF-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.44, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CC(F)(F)C2)C1
InChIKey: UIUCLLBLSDHGAE-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.41, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2CC2)C1
InChIKey: SHIYOUABBILWML-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.43, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CN(C3CC3)C2)C1
InChIKey: YDNLORWGBHLJEZ-BJHJDKERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.49, ALogP 0.69, HBA 6, HBD 2, PSA 94.22, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)NCC2CC2)C1
InChIKey: XSCAVBSLPOAFRG-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 0.76, HBA 5, HBD 3, PSA 103.01, QED 0.68
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CC[C@@H](C#N)C2)C1
InChIKey: UYSGAWMQMRAGJH-RWMBFGLXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.46, ALogP 0.6, HBA 6, HBD 2, PSA 118.01, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CC[C@H](C#N)C2)C1
InChIKey: UYSGAWMQMRAGJH-UPJWGTAASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.46, ALogP 0.6, HBA 6, HBD 2, PSA 118.01, QED 0.79
Compound (SMILES): Cn1cc2c(n1)CN(S(=O)(=O)N[C@H]1C[C@@H](N(C)c3ncnc4[nH]ccc34)C1)C2
InChIKey: RFQQAJYUGIHBGJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.48, ALogP 0.51, HBA 7, HBD 2, PSA 112.04, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2C[C@H]3C[C@@H](C2)O3)C1
InChIKey: GGQSYXVCIYAHBR-MPZDIEGVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 0.23, HBA 6, HBD 2, PSA 103.45, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CC(C#N)C2)C1
InChIKey: ZEZRBOMDOZQURJ-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.43, ALogP 0.21, HBA 6, HBD 2, PSA 118.01, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCC(c3cc[nH]n3)CC2)C1
InChIKey: QHCZHRORCZCLJR-GASCZTMLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.54, ALogP 1.36, HBA 6, HBD 3, PSA 122.9, QED 0.54
Compound (SMILES): CN(CCC#N)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: DEHYPSUOIGFPDG-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 0.6, HBA 6, HBD 2, PSA 118.01, QED 0.74
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: MAPOFMBZRAZGEB-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.57, ALogP 1.98, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIKey: QNOUGTCNBFZHFV-LBAQZLPGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.37, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIKey: LIVHZCAESPPPMN-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 385.46, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cn1
InChIKey: MQPOJGXKAOQWIT-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3F)cc2)CC1
InChIKey: LZFRWXLRNSUUGF-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: HRDONUBSJOJZSI-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 447.5, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1
InChIKey: DULMWURFXBPWNL-CTNGQTDRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.48, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NHJJMHKNDUIOBH-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.47, ALogP 3.47, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1
InChIKey: DEAWUVPRUJOMBJ-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): COc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: JKNORQWARHRIRT-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 397.49, ALogP 2.72, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccncc3)cc2)CC1
InChIKey: KKTDRZDFIWYWRY-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.47, ALogP 1.97, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIKey: QRTVAIJFABJRNA-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIKey: JZZKJUFLOBJFFA-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: BXIUSYQHRZITQY-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(CCc3ccccc3)cc2)CC1
InChIKey: GPYRDBISUFJKAR-PKTZIBPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 377.53, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(C3CC3)cc2)CC1
InChIKey: KEJFJWNFPOBVPT-MSOLQXFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 313.45, ALogP 1.78, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: KFFMCQNGTCTUIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIKey: CHQAVODTDIEWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: LILDOVBMXQSOBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Br)c1
InChIKey: HEPYTKLXVCHJCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.19, ALogP 3.68, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): COc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: AZUIZRZHYQEQLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.31, ALogP 2.32, HBA 7, HBD 1, PSA 99.12, QED 0.77
Compound (SMILES): O=C(Nc1cc(Oc2cncnc2)ccn1)c1cccc(Cl)c1
InChIKey: GMKMPZQKCHGRMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: HAJLDSVGYSQWEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.23, ALogP 4.2, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: BYLFSBOAFAIVKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.35, ALogP 2.76, HBA 6, HBD 1, PSA 94.8, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(Br)c2)c1
InChIKey: NSIYEZSPQZZOFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.24, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CN(c1cncnc1)c1cc(NC(=O)c2cccc(Cl)c2)ccn1
InChIKey: KBOQWPBKUOBTRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.79, ALogP 3.55, HBA 5, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): O=c1[nH][se]c2ccccc12
InChIKey: UELHWVKBVJWUPY-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 198.08
Compound (SMILES): CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: DLPIYBKBHMZCJI-WBVHZDCISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccc(C)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: PUWYYRSVRUBXLF-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: RMHPTNZDIDOFNC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.93, ALogP 4.24, HBA 7, HBD 3, PSA 87.89, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: NXJKCQVESZBNDC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.48, ALogP 3.73, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(C(=O)NO)cn2)c1
InChIKey: SWEWXWNVOONCFB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 262.24, ALogP 1.79, HBA 5, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): O=C(NO)c1cnc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc1
InChIKey: SDZXUSAPQJVRCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 332.67, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): O=C(NO)c1cnc(Nc2cc(F)cc(C(F)(F)F)c2)nc1
InChIKey: WELHZMQKJHGBSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.21, ALogP 2.5, HBA 5, HBD 3, PSA 87.14, QED 0.46
Compound (SMILES): O=C(NO)c1cnc(Nc2cc(Cl)cc(OC(F)(F)F)c2)nc1
InChIKey: OCAWVGMTAAVTPN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.67, ALogP 2.89, HBA 6, HBD 3, PSA 96.37, QED 0.58
Compound (SMILES): O=C(NO)c1cnc(Nc2cccc(-c3ccccc3)c2)nc1
InChIKey: MWGSLRANAHYOAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.33, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.51
Compound (SMILES): O=C(NO)c1cnc(Nc2cccc(N3CCOCC3)c2)nc1
InChIKey: RFEHWHSWGYDBTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.33, ALogP 1.18, HBA 7, HBD 3, PSA 99.61, QED 0.58
Compound (SMILES): O=C(NO)c1cnc(Nc2cccc(-c3ccncc3)c2)nc1
InChIKey: UANGZUWVJHXXNW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 307.31, ALogP 2.4, HBA 6, HBD 3, PSA 100.03, QED 0.51