lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1
InChIKey: PKJGGTOIXPZMCZ-WGSAOQKQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.62, ALogP 2.5, HBA 7, HBD 1, PSA 98.32, QED 0.59
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ncccc3C(=O)NC3CC3)CC2)CC1
InChIKey: NRRLANHOCPOBNI-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 552.71, ALogP 2.39, HBA 8, HBD 2, PSA 127.42, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(c3ncccc3C#N)CC2)CC1
InChIKey: OUPJGYCCBFKVNB-KESTWPANSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 494.63, ALogP 2.37, HBA 8, HBD 1, PSA 122.11, QED 0.55
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCN(Cc3ccccn3)CC2)CC1
InChIKey: PCAZNERMUTVJEN-XUTJKUGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 483.64, ALogP 2.5, HBA 7, HBD 1, PSA 98.32, QED 0.55
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCSC2)CC1
InChIKey: FMXDXGMFDSLVIS-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 395.55, ALogP 2.29, HBA 6, HBD 1, PSA 82.19, QED 0.84
Compound (SMILES): CC[C@H]1CCCCC1NS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1
InChIKey: RHUXSYLYSJLJHD-JHDIOSIKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.62, ALogP 3.84, HBA 5, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCS(=O)(=O)CC2)CC1
InChIKey: POFOVSSQYYGIPJ-SHTZXODSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.58, ALogP 1.01, HBA 7, HBD 1, PSA 116.33, QED 0.74
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCCC3(CNC(=O)C3)C2)CC1
InChIKey: YOXLWZAJSWCTEQ-VHPWLNBFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 460.6, ALogP 1.88, HBA 6, HBD 2, PSA 111.29, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@H](CS(=O)(=O)N2CCC[C@@H](O)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RRWIERVKMPBTBE-HPFXQQBRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 421.57, ALogP 1.99, HBA 6, HBD 2, PSA 102.42, QED 0.77
Compound (SMILES): C[C@@H]1C[C@@H](CS(=O)(=O)N2CCC(CO)CC2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: HAQQYQCPSPKLNR-AYBZRNKSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 435.59, ALogP 2.23, HBA 6, HBD 2, PSA 102.42, QED 0.72
Compound (SMILES): C[C@@H]1C[C@@H](CS(=O)(=O)N2CCC[C@H](O)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: RRWIERVKMPBTBE-CVYDXHPNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.57, ALogP 1.99, HBA 6, HBD 2, PSA 102.42, QED 0.77
Compound (SMILES): C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@@H](CO)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: GYZPAKVHBCQCKK-HPFXQQBRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.57, ALogP 1.84, HBA 6, HBD 2, PSA 102.42, QED 0.74
Compound (SMILES): C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](CO)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: GYZPAKVHBCQCKK-CVYDXHPNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 0.0199 nM (pChEMBL 10.699999809265137)
Descriptors: MW 421.57, ALogP 1.84, HBA 6, HBD 2, PSA 102.42, QED 0.74
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](OC(=O)C(C)(C)C)C2)CC1
InChIKey: SRPNJZWTHJDMHK-GUDVDZBRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 491.66, ALogP 3.34, HBA 7, HBD 1, PSA 108.49, QED 0.62
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C[C@@H]1CO
InChIKey: QMHIFZZTSBMKGF-NXOAAHMSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 0.0165 nM (pChEMBL 10.779999732971191)
Descriptors: MW 421.57, ALogP 1.84, HBA 6, HBD 2, PSA 102.42, QED 0.74
Compound (SMILES): CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1
InChIKey: LKWGXMHPDZPNBK-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.56, ALogP 1.53, HBA 6, HBD 1, PSA 85.43, QED 0.81
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C)(O)C2)CC1
InChIKey: FNYKNWAPYCCIQE-VNHLFDKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.54, ALogP 1.74, HBA 6, HBD 2, PSA 102.42, QED 0.78
Compound (SMILES): CCOP(=O)(OCC)O[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1
InChIKey: UCALNVLMEPQUKV-VAMGGRTRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 0.0235 nM (pChEMBL 10.630000114440918)
Descriptors: MW 543.63, ALogP 3.94, HBA 9, HBD 1, PSA 126.95, QED 0.42
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](OP(=O)(O)O)C2)CC1
InChIKey: UWHIGIGJYWQVAR-BZUAXINKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.
Measurement: IC50 = 0.768 nM (pChEMBL 9.119999885559082)
Descriptors: MW 487.52, ALogP 1.86, HBA 7, HBD 3, PSA 148.95, QED 0.5
Compound (SMILES): Cc1nccn1-c1ccc2nc(-c3ccccc3)ncc2c1
InChIKey: XXAHXPUWEYGXPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3nc(-c4ccccc4)ncc3c2)cn1
InChIKey: NXNLFYOOYJDWGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1cncn1-c1ccc2nc(-c3ccccc3)ncc2c1
InChIKey: VLGUSAUTDZUDEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(-c2ncc3cc(-n4cnc(C)c4)ccc3n2)cc1
InChIKey: XESHGPGCMOLWIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.8, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): COc1ccccc1-c1ncc2cc(-n3cnc(C)c3)ccc2n1
InChIKey: PVSWTHFQIXUVHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.8, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3nc(-c4ccc5c(c4)OCO5)ncc3c2)cn1
InChIKey: NNWOFHUCMPLQPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.52, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): c1cn(-c2ccc3nc(-c4ccc5c(c4)OCO5)ncc3c2)cn1
InChIKey: GTIUMTBDMMUALW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 3.21, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): c1cn(-c2ccc3nc(-c4ccc5occc5c4)ncc3c2)cn1
InChIKey: ZGBVUNPTZHBIMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.33, ALogP 4.23, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): c1cn(-c2ccc3nc(-c4ccc5c(c4)OCCO5)ncc3c2)cn1
InChIKey: XEIYEXFMZYHUMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.25, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): c1cn(-c2ccc3nc(-c4ccc5c(c4)OCO5)ccc3c2)cn1
InChIKey: HJDUSQPULTVXEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 3.82, HBA 5, HBD 0, PSA 49.17, QED 0.56
Compound (SMILES): c1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: CSWOPCDIPJCESR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: DDQRGLVAPLBGTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2cc(-n3ccnc3)ccc2n1
InChIKey: MWWIMDAJRUEGIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): c1cn(-c2ccc3nc(-c4ccoc4)ccc3c2)cn1
InChIKey: XEFRTBCJJVRPKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 3.68, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): Fc1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: WBJXYZFMDYPALU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: MVVCWPVZPRURAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.39, ALogP 4.15, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: GDUPUADAFLITQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.32, ALogP 4.99, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1ccc2cc(-n3ccnc3)ccc2n1
InChIKey: AJLDSFDDBIOXAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.35, ALogP 5.29, HBA 4, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: KSUSSWIPGMXTSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Activity Assay: Inhibitory activity of compounds was evaluated by a homogeneous luminescent method, the MAO-Glo Assay (Promega), measuring the monoamine oxidase activity (MAOs) from recombinant source (microsomes from baculovirus infected insect cells, Sigma). Experiments were performed according to the Supplier's procedure, incubating human recombinant MAO-A or MAO-B with a luminogenic substrate, a derivative of beetle luciferin ((4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid). MAOs converts this luciferin derivative to methyl ester luciferin and only compounds that interfere with the ability of the enzyme to use the pro-luminescent substrate will cause changes in the resulting luminescent signal.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.49, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)c1
InChIKey: UCCVVDUEEPIZKN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Receptor Radioligand Binding Assay: HEK293 stably expressing human orexin-2 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM/F12 (Gibco, Cat #11039), in DMEM, 10% FBS, 1× Pen/Strep, 1× NaPyruvate, 1×HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K×G, 10 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −80° C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and vortexed for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moravek Corporation, specific activity=27 Ci/mmol), diluted to a 20 nM concentration in PBS (5 nM final concentration). Compounds were solubilized in 100% DMSO (Acros Organics, Cat. #61042-1000) and tested over a range of 7 concentrations (from 0.1 nM to 10 μM). The final concentration of DMSO in the reactions is equal to or less than 0.1%. Total and nonspecific binding was determined in the absence and presence of 10 μM (N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylnaphthalene-1-carboxamide, CAS Registry #1089563-88-1). The total volume of each reaction is 200 μL (20 μL of diluted compounds, 80 μL of [3H]-EMPA diluted in PBS and 100 μL of the cell suspension). Reactions were run for 60 min at room temperature and terminated by filtration through GF/C filter plates (PerkinElmer, Cat. #6005174) presoaked in 0.3% polyethylenimine using the cell harvester (PerkinElmer Filtermate). The plates were washed 3 times by aspirating 30 ml PBS through the plates. Plates were dried in 55° C. oven for 60 min, scintillation fluid was added, and the radioactivity was counted on a Topcount (Packard).
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 1.89, HBA 8, HBD 0, PSA 89.27, QED 0.64