lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCOc2ccccc2-n2cnc1n2
InChIKey: HAHCZGVDNSYKIO-BOIVPDDZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or thrombin, can be determined using a relevant purified serine protease, respectively, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Hydrolysis of the substrate resulted in the release of pNA (para nitroaniline), which was monitored spectrophotometrically by measuring the increase in absorbance at 405 nm, or the release of AMC (amino methylcoumarin), which was monitored spectrofluorometrically by measuring the increase in emission at 460 nm with excitation at 380 nm. A decrease in the rate of absorbance or fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art.
Measurement: Ki = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 488.94, ALogP 3.5, HBA 9, HBD 1, PSA 112.64, QED 0.35
Compound (SMILES): Cn1nc(C#N)c2cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)ccc21
InChIKey: JAQNOWSPKHFMOW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 370.38, ALogP 2.07, HBA 10, HBD 2, PSA 132.54, QED 0.56
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(O)C2)c1
InChIKey: XMYPWCUEOAYOMV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 435.88, ALogP 2.41, HBA 10, HBD 3, PSA 138.19, QED 0.55
Compound (SMILES): CN1CC2(C1)CN(c1cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c1Cl)C2
InChIKey: UGYSMTLFOSQOTN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 460.93, ALogP 2.59, HBA 10, HBD 2, PSA 121.2, QED 0.59
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NN2CCOCC2)c1
InChIKey: FHKZWPYPLFAGEC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 450.89, ALogP 2.5, HBA 11, HBD 3, PSA 139.22, QED 0.51
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C3CCOC3)CC2)c1
InChIKey: PRXIQIZXYNMLMD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 504.99, ALogP 2.75, HBA 11, HBD 2, PSA 130.43, QED 0.52
Compound (SMILES): C[C@@H](O)CN1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: YQKKHDGQFFYMBP-CQSZACIVSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.98, ALogP 2.34, HBA 11, HBD 3, PSA 141.43, QED 0.45
Compound (SMILES): COC(=O)N1CCC(N2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CC1
InChIKey: HXWVJFIBBTXSNG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 576.07, ALogP 3.19, HBA 12, HBD 2, PSA 150.74, QED 0.45
Compound (SMILES): CS(=O)(=O)CCN1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: XXYGXRUATSYHLI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 541.04, ALogP 2.01, HBA 12, HBD 2, PSA 155.34, QED 0.43
Compound (SMILES): [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC(NC5CC(F)(F)C5)CC4)c3Cl)nn12
InChIKey: QYSJRRDTYYORJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 538.99, ALogP 4.87, HBA 9, HBD 3, PSA 110.56, QED 0.37
Compound (SMILES): CC(C)NC1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: XAONPRZUTFKAMF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 31.02 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491, ALogP 3.81, HBA 10, HBD 3, PSA 129.99, QED 0.45
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NC3CCS(=O)(=O)C3)CC2)c1
InChIKey: DROFWYLISLWWDT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 567.08, ALogP 2.58, HBA 12, HBD 3, PSA 164.13, QED 0.38
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NC3CC(C#N)C3)CC2)c1
InChIKey: YNQZTMUOONIHEB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 528.02, ALogP 3.7, HBA 11, HBD 3, PSA 153.78, QED 0.41
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NCC(F)(F)F)CC2)c1
InChIKey: KBUPKEDSHVICDG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 29.89 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.95, ALogP 3.96, HBA 10, HBD 3, PSA 129.99, QED 0.42
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NCC(F)F)CC2)c1
InChIKey: GCAAOSOTIFBRRK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 512.96, ALogP 3.66, HBA 10, HBD 3, PSA 129.99, QED 0.41
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(N(CC3CC3)CC3CC3)CC2)c1
InChIKey: RVRCYHQHEKRYOF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 91.56 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.11, ALogP 4.93, HBA 10, HBD 2, PSA 121.2, QED 0.36
Compound (SMILES): COCCNC1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: UIUKHAFMOJKKMG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 24.95 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507, ALogP 3.04, HBA 11, HBD 3, PSA 139.22, QED 0.37
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(N[C@H]3C[C@@H](O)C3)CC2)c1
InChIKey: HSVQJKKSXYRUSR-IZAXUBKRSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 519.01, ALogP 2.92, HBA 11, HBD 4, PSA 150.22, QED 0.37
Compound (SMILES): COC(=O)N[C@@H]1CN(C2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C[C@@H]1C
InChIKey: AHBPZUKPMFDUIP-KSFYIVLOSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 590.09, ALogP 3.48, HBA 12, HBD 3, PSA 159.53, QED 0.37
Compound (SMILES): CS(=O)(=O)C1CCN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1
InChIKey: HQOVQESMZPCIJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 553.05, ALogP 2.15, HBA 12, HBD 2, PSA 155.34, QED 0.44
Compound (SMILES): COC1CCN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1
InChIKey: RFTPABZVJODLBF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 504.99, ALogP 2.75, HBA 11, HBD 2, PSA 130.43, QED 0.49
Compound (SMILES): COC(=O)N[C@@H]1CN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C[C@H]1C
InChIKey: QMILUWJUPUDDJG-JLTOFOAXSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 562.04, ALogP 2.7, HBA 12, HBD 3, PSA 159.53, QED 0.39
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC(N3CC(O)C3)C2)c1
InChIKey: CNRATOUYWWXGRK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.93, ALogP 1.7, HBA 11, HBD 3, PSA 141.43, QED 0.48
Compound (SMILES): COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O
InChIKey: QEFHMRHUDXQSEF-CRAIPNDOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 522.96, ALogP 2.13, HBA 12, HBD 4, PSA 176.52, QED 0.37
Compound (SMILES): COC(=O)N[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1O
InChIKey: QEFHMRHUDXQSEF-YJBOKZPZSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 522.96, ALogP 2.13, HBA 12, HBD 4, PSA 176.52, QED 0.37
Compound (SMILES): COCCOC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O
InChIKey: IGIAZKLMJSKNJQ-YLJYHZDGSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 567.01, ALogP 2.15, HBA 13, HBD 4, PSA 185.75, QED 0.28
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1
InChIKey: UHQWLOYGKGHCMN-YLJYHZDGSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 564.99, ALogP 1.9, HBA 13, HBD 4, PSA 185.75, QED 0.33
Compound (SMILES): CN1CCN(CC(=O)N[C@@H]2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C[C@H]2O)CC1
InChIKey: QTVVJUCRUNTSEQ-NFBKMPQASA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 605.11, ALogP 1.14, HBA 13, HBD 4, PSA 173.77, QED 0.29
Compound (SMILES): COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1OC
InChIKey: SGTXGKXYPSPLEX-VQIMIIECSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 536.98, ALogP 2.79, HBA 12, HBD 3, PSA 165.52, QED 0.41
Compound (SMILES): CN1CC=C(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: HAPQLDVYRNWNCY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 445.92, ALogP 3.56, HBA 9, HBD 2, PSA 117.96, QED 0.61
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC(N2CCC(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CC[C@H]1N
InChIKey: PUWBROBUTNCTMH-RLWFRMLUSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 661.33
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1
InChIKey: OGNVMYSSYUFMFO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 548.05, ALogP 3.15, HBA 11, HBD 4, PSA 158.42, QED 0.33
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1
InChIKey: ZSCJKFXKXARRHN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 529.96, ALogP 4.97, HBA 9, HBD 2, PSA 117.96, QED 0.44
Compound (SMILES): CC(=O)N1CCC(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1
InChIKey: KHKLEIXBBIWLJT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 475.94, ALogP 3.56, HBA 9, HBD 2, PSA 135.03, QED 0.57
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C(=O)OC3COC3)CC2)c1
InChIKey: PNWXNBWQHKDCJT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 533.98, ALogP 3.55, HBA 11, HBD 2, PSA 153.49, QED 0.48
Compound (SMILES): COC(=O)N[C@H]1CN(c2cc(C(F)F)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1OC
InChIKey: AXZPMNQPVWGCAC-DOTOQJQBSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 547.95, ALogP 3.46, HBA 11, HBD 3, PSA 141.73, QED 0.38
Compound (SMILES): CN1CC(N2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1
InChIKey: PSBZLLDVRMUDIU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 529, ALogP 3.34, HBA 10, HBD 2, PSA 100.65, QED 0.48
Compound (SMILES): COC1CN(C2CN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1
InChIKey: KAOKZZSUXUPAQU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 515.96, ALogP 3.42, HBA 10, HBD 2, PSA 106.64, QED 0.47
Compound (SMILES): CN1CC(CN2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1
InChIKey: UHLDPKYKQKRUJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates.
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 543.03, ALogP 3.59, HBA 10, HBD 2, PSA 100.65, QED 0.44