lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(NC3CCC(=O)NC3)c2c1=O
InChIKey: XZPXJSDECWRDSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.47, ALogP 1.91, HBA 7, HBD 3, PSA 109.14, QED 0.61
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)CC3)c2c1=O
InChIKey: OOXKAQWWUUNTKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.49, ALogP 1.83, HBA 8, HBD 2, PSA 104.37, QED 0.68
Compound (SMILES): Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cccc(C#N)c3)c2c1=O
InChIKey: PVZFNOYAVVHAMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.45, ALogP 3.23, HBA 8, HBD 2, PSA 116.72, QED 0.53
Compound (SMILES): CC1c2cc(F)cc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: JMSHIEXDPIOMCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.47, ALogP 3.24, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Displacement of fluorescent probe from human recombinant His-tagged TNKS1 catalytic domain (1091-1325 residues) by fluorescent polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): C[C@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mins by immunocytochemistry analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
InChIKey: OYGLTKXMFGWXJT-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mins by immunocytochemistry analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 355.48, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cl.NC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: SVNKRWLWUZCYQD-GAYVKDPFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.42, ALogP 1.47, HBA 8, HBD 1, PSA 80.29, QED 0.89
Compound (SMILES): Cl.N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1
InChIKey: CEMKBBMCDHHRMT-UXZWUECBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.44, ALogP 1.94, HBA 8, HBD 1, PSA 91.19, QED 0.88
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: LKJRNFINSRGLBU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 467.54, ALogP 5.46, HBA 5, HBD 2, PSA 73.3, QED 0.42
Compound (SMILES): CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)C1
InChIKey: OMHKRUKICMAVEQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.51, ALogP 5.07, HBA 5, HBD 2, PSA 73.3, QED 0.47
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccc(F)c3-4)cc2)CCC1
InChIKey: WWHZFUWEJSHFEY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 1, PSA 53.07, QED 0.47
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccsc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: HZDBGBNXZVHWNJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.57, ALogP 5.52, HBA 6, HBD 2, PSA 73.3, QED 0.41
Compound (SMILES): NC1(c2ccc(-c3nc4n(c3-c3ccncc3)COc3cccc(F)c3-4)cc2)CC(O)(C2CC2)C1
InChIKey: VJOYLHMPZGMJLH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.53, ALogP 4.86, HBA 6, HBD 2, PSA 86.19, QED 0.45
Compound (SMILES): CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccsc3)COc3cccc(F)c3-4)cc2)C1
InChIKey: AGBCODKMADFEEP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 447.54, ALogP 5.13, HBA 6, HBD 2, PSA 73.3, QED 0.46
Compound (SMILES): CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccncc3)COc3cccc(F)c3-4)cc2)C1
InChIKey: CDUDXYMDGOYYND-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.49, ALogP 4.47, HBA 6, HBD 2, PSA 86.19, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIKey: YNECADZSNDKLQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Omnia Assay: The protocol below describes continuous-read kinase assays to measure potency of compounds against activated ERK1 enzyme. The mechanics of the assay platform are best described by the vendor (Invitrogen, Carlsbad, Calif.) on their website at the following URL: invitrogen.com/site/us/en/home.html.Briefly, a 1.25× stock of ERK1 enzyme (14-439-K) from Millipore (Billerica, Mass.), 5×ATP (AS001A) and ST17-Sox conjugated peptide substrate (KNZ1171C) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM β-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT. 10 μL of ATP/ST17-sox peptide substrate mix was combined with 0.5 μL volume of 100% DMSO and serially diluted compounds were prepared in 100% DMSO in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.). Kinase reactions were started with the addition of 40 μL of ERK1 solution and monitored every 71 seconds for 30-240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30+ minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes or seconds) and then plotted against inhibitor concentration to estimate AppIC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.01, ALogP 4.42, HBA 8, HBD 3, PSA 111.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: BKGAQRNSVMXWHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.55, ALogP 4.83, HBA 8, HBD 2, PSA 108.92, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: WORKLTLCQSPUJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13xATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM beta-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 25C. with a 0.5 Î¼L volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 uL of the ATP/Tyr-Sox peptide substrate mix and monitored every 71 seconds for 60 minutes at lamda ex360/lamda em485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.67, ALogP 6.56, HBA 9, HBD 3, PSA 120.95, QED 0.24
Compound (SMILES): C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1
InChIKey: JUONYSHFHZDWHI-FOIQADDNSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2 expressed in sf9 cells using 2-monooleoyl glycerol/[14C]-oleoyl CoA as substrate by microscintillation counting method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.5, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1
InChIKey: WVYSFJMJSGWZGD-XMSQKQJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.6, ALogP 2.05, HBA 5, HBD 1, PSA 68.78, QED 0.76
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: ALAFRPAHGDJVFE-NFBKMPQASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.64, ALogP 2.58, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: ZWMYITSLGKMQCO-NVXWUHKLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.55, ALogP 2.1, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
InChIKey: PXEPLGSRYHWTKA-SJLPKXTDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.57, ALogP 2.49, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: KQFUNDQLMXSEKE-XMSQKQJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.62, ALogP 2.86, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2)CN1
InChIKey: RYOZYVRMRIRMSY-AUSIDOKSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.63, ALogP 3.33, HBA 5, HBD 1, PSA 51.71, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOCC2)CN1
InChIKey: FEKCERXCVYUTPK-HYBUGGRVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.64, ALogP 2.43, HBA 6, HBD 1, PSA 60.94, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@@H]2C)CN1
InChIKey: XIQKDUKFFKQZAO-TYBLODHISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 509.67, ALogP 2.82, HBA 6, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): COC[C@@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](F)CO2
InChIKey: RGXJLXMCNOQDMR-SGTLLEGYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.41, ALogP 2.06, HBA 6, HBD 2, PSA 94.67, QED 0.8
Compound (SMILES): COC[C@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@H](F)CO2
InChIKey: RGXJLXMCNOQDMR-KZULUSFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.41, ALogP 2.06, HBA 6, HBD 2, PSA 94.67, QED 0.8
Compound (SMILES): COC[C@@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@H](F)CO2
InChIKey: RGXJLXMCNOQDMR-XIKOKIGWSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.41, ALogP 2.06, HBA 6, HBD 2, PSA 94.67, QED 0.8
Compound (SMILES): COC[C@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](F)CO2
InChIKey: RGXJLXMCNOQDMR-KPZWWZAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.41, ALogP 2.06, HBA 6, HBD 2, PSA 94.67, QED 0.8
Compound (SMILES): NC(=O)c1cc2n(n1)-c1cc(C#C[C@]3(O)CCNC3=O)ccc1OCC2(F)F
InChIKey: NSEPDYTYFWLKHT-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 388.33, ALogP 0.06, HBA 6, HBD 3, PSA 119.47, QED 0.6
Compound (SMILES): Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
InChIKey: BVUJMFFRMZRNAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of Guinea Pig Ileum H3R
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.47, ALogP 1.06, HBA 7, HBD 0, PSA 70.91, QED 0.79
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2sccc12
InChIKey: HRGFNYSPNMADHN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 315.4, ALogP 3.12, HBA 5, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccn1)c1ccsc12
InChIKey: PHTWJKHZHLYEQA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccsc12
InChIKey: ZJWIJPRRJBELMF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.37, ALogP 4.89, HBA 4, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccncc1)c1ccsc12
InChIKey: DAEUVWUIFAPUHT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 335.39, ALogP 4.15, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(O)c1)c1ccsc12
InChIKey: KSQCMXYBSDEJNQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.37, ALogP 4.6, HBA 5, HBD 3, PSA 82.45, QED 0.51
Compound (SMILES): c1ccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)cc1
InChIKey: MPTZTCJDULKFOI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1
InChIKey: SVSZAQCXMXKPDK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.43, ALogP 4.91, HBA 6, HBD 2, PSA 80.68, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: ZDRFMOGTFALGGJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 19870 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 4.31, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: KFUDWAOHGGVVJS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 7066 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.79, ALogP 5.11, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1cccc(Cl)c1)c1ccncc12
InChIKey: CKWLPIWZGQPVEB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.83, ALogP 4.79, HBA 4, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1cccc(F)c1)c1ccncc12
InChIKey: OGELIRNZSGROGB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.38, ALogP 4.27, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): Clc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1
InChIKey: NPOJBODKMCXDSM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1
InChIKey: YFORAGWWFMLNNX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 37890 nM (pChEMBL 4.420000076293945)
Descriptors: MW 401.45, ALogP 3.73, HBA 7, HBD 3, PSA 108.48, QED 0.42