lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN[C@H]2CC2c2ccccc2)cc1C
InChIKey: MWLLDPKREKCJFJ-DJNXLDHESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1ccc(CN[C@H]2CC2c2ccccc2)cc1Cl
InChIKey: PKPAFGXQEMVOHI-WMCAAGNKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Amplex Red Peroxide/Peroxidase-Coupled Assay: The compounds of the invention can be tested for their ability to inhibit LSD1. The ability of the compounds of the invention to inhibit LSD1 can be tested as follows. Human recombinant LSD1 protein was purchased from BPS Bioscience Inc. In order to monitor LSD1 enzymatic activity and/or its inhibition rate by our inhibitor(s) of interest, di-methylated H3-K4 peptide (Millipore) was chosen as a substrate. The demethylase activity was estimated, under aerobic conditions, by measuring the release of H2O2 produced during the catalytic process, using the Amplex Red peroxide/peroxidase-coupled assay kit (Invitrogen).Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of various concentrations of inhibitor (from 0 to 75 uM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in triplicate.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 287.79, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(CN[C@H]2CC2c2ccccc2)c(C)c1
InChIKey: FRNCSCKKYQHEDU-ZVAWYAOSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Amplex Red Peroxide/Peroxidase-Coupled Assay: The compounds of the invention can be tested for their ability to inhibit LSD1. The ability of the compounds of the invention to inhibit LSD1 can be tested as follows. Human recombinant LSD1 protein was purchased from BPS Bioscience Inc. In order to monitor LSD1 enzymatic activity and/or its inhibition rate by our inhibitor(s) of interest, di-methylated H3-K4 peptide (Millipore) was chosen as a substrate. The demethylase activity was estimated, under aerobic conditions, by measuring the release of H2O2 produced during the catalytic process, using the Amplex Red peroxide/peroxidase-coupled assay kit (Invitrogen).Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of various concentrations of inhibitor (from 0 to 75 uM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in triplicate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): c1ccc(C2C[C@@H]2NCc2cccc3c2OCCCO3)cc1
InChIKey: JYFAAFPPBXCACB-DJNXLDHESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 295.38, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): c1ccc(C2C[C@@H]2NCc2ccc3c(c2)OCCCO3)cc1
InChIKey: XWILQZPMMYRPQW-DJNXLDHESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.38, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CC1(C)CCc2cc(CN[C@H]3CC3c3ccccc3)ccc2O1
InChIKey: BWFVRZZEYZEBLZ-GGYWPGCISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.44, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(CN[C@H]2CC2c2ccccc2)c(C)c1C
InChIKey: ABOKCGLYBDRXTG-ZVAWYAOSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 281.4, ALogP 3.96, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc(C)c(CN[C@H]2CC2c2ccccc2)cc1C
InChIKey: ROWMZQIEORWNAH-ZVAWYAOSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.4, ALogP 3.96, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(CN[C@H]2CC2c2ccccc2)c(Cl)c1OC
InChIKey: RKGHQTUIBYROBN-LOACHALJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.82, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): c1ccc(C2C[C@@H]2NCc2ccc3[nH]ccc3c2)cc1
InChIKey: OSJXBBPQFCCQIW-DAFXYXGESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.36, ALogP 3.81, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): c1ccc(COc2ccc(C3C[C@@H]3NCc3ccccn3)cc2)cc1
InChIKey: PUKPTRPSSAXMPI-KEKNWZKVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.43, ALogP 4.31, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): CC(N[C@H]1CC1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PAXGPAVOMLKKDQ-IMRCBTMISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.38, ALogP 3.66, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COc1ccc(CC(C)N[C@H]2CC2c2ccccc2)cc1OC
InChIKey: FZKMYHFPTZQCSK-UYJHFMRCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.43, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1noc(CN[C@H]2CC2c2ccccc2)n1
InChIKey: UCOWFDFKHOLJNS-KIYNQFGBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 229.28, ALogP 2.02, HBA 4, HBD 1, PSA 50.95, QED 0.87
Compound (SMILES): C[Si](C)(C)C1=C2c3nc4ccccc4cc3C(O)CC2CC1=O
InChIKey: OIIOPIIGGQSDJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Enzyme Inhibition Assay: The tests are carried out as follows: the enzyme to be assayed was purified, for example by affinity chromatography on agarose beads. The catalytic activity was measured using radiolabeled ATP, at a standard final concentration. The test compounds were added at various concentrations making it possible to establish dose-response curves (activity of the enzyme as a function of the concentration).
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.47
Compound (SMILES): C[Si](C)(C)C1=C2c3nc4ccccc4cc3C(Cl)CC2CC1=O
InChIKey: FVCLWQFXKORWCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Enzyme Inhibition Assay: The tests are carried out as follows: the enzyme to be assayed was purified, for example by affinity chromatography on agarose beads. The catalytic activity was measured using radiolabeled ATP, at a standard final concentration. The test compounds were added at various concentrations making it possible to establish dose-response curves (activity of the enzyme as a function of the concentration).
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.91
Compound (SMILES): COc1ccc2nc3c(cc2c1)C(O)CC1CC(=O)C([Si](C)(C)C)=C31
InChIKey: GPLFVGIGKBFDJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Enzyme Inhibition Assay: The tests are carried out as follows: the enzyme to be assayed was purified, for example by affinity chromatography on agarose beads. The catalytic activity was measured using radiolabeled ATP, at a standard final concentration. The test compounds were added at various concentrations making it possible to establish dose-response curves (activity of the enzyme as a function of the concentration).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.49
Compound (SMILES): COc1ccc2cc3c(nc2c1)C1=C([Si](C)(C)C)C(=O)CC1CC3O
InChIKey: LLFGZHHEIQWCBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Enzyme Inhibition Assay: The tests are carried out as follows: the enzyme to be assayed was purified, for example by affinity chromatography on agarose beads. The catalytic activity was measured using radiolabeled ATP, at a standard final concentration. The test compounds were added at various concentrations making it possible to establish dose-response curves (activity of the enzyme as a function of the concentration).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.49
Compound (SMILES): COc1cc2cc3c(nc2cc1OC)C1=C([Si](C)(C)C)C(=O)CC1CC3O
InChIKey: JAXIMGVTBDOXDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Enzyme Inhibition Assay: The tests are carried out as follows: the enzyme to be assayed was purified, for example by affinity chromatography on agarose beads. The catalytic activity was measured using radiolabeled ATP, at a standard final concentration. The test compounds were added at various concentrations making it possible to establish dose-response curves (activity of the enzyme as a function of the concentration).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.52
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccnc(Cl)c3)c2c1
InChIKey: CKPMDMZGNPFCCQ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.94, ALogP 4.81, HBA 4, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)cc1
InChIKey: CCSBRKICEAUMTP-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 442.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 486.59, ALogP 5.55, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)cn1
InChIKey: OERGTYGYDNZDQC-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.58, ALogP 4.95, HBA 5, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1
InChIKey: NGLSLPSSSLAXOR-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 470.55, ALogP 4.7, HBA 4, HBD 2, PSA 70.25, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)C1CNCC(c2ccccc2)C1
InChIKey: BZUGAUBVFGCRLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.48, ALogP 3.96, HBA 4, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RJCLUDCGUNLXRQ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 303.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.51, ALogP 4.02, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NWDKBBCVWYJPGV-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.5, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RJCLUDCGUNLXRQ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.51, ALogP 4.02, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NWDKBBCVWYJPGV-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.5, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC(c2ccccc2)C1
InChIKey: XEOMUEXWMYJZJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Coupled ERK2 (cERK) Assay: Activity of compounds against inactive ERK2 was tested in a coupled MEK1/ERK2 IMAP assay as follows: Compounds were diluted to 25x final test concentration in 100% DMSO. 14 ul of kinase buffer (10 mM Tris.HCl pH 7.2, 10 mM MgCl2, 0.01% Tween-20, 1 mM DTT) containing 0.4 ng unphosphorylated Mouse ERK2 protein was added to each well of a black 384-well assay plate. 1 ul of 25x compound was added to each well and incubated at room temperature for 30 minutes to allow an opportunity for the compound to bind to the inactive enzyme. DMSO concentration during initial incubation is 6.7%. ERK2 activity was determined to be insensitive to DMSO concentrations up to 20%. ERK2 was then activated and it's kinase activity measured by the addition of 10 ul kinase buffer with the following components (final concentration per reaction): 2 ng active (phosphorylated) human MEK1 protein and 4 uM (total) ERK2 IMAP substrate peptides.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 411.51, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccn2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1
InChIKey: ZCZAPDGEEKDUMM-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.55, ALogP 3.95, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): N#Cc1ccc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)cc1
InChIKey: DBDDGASSGLXVMH-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.57, ALogP 4.43, HBA 5, HBD 2, PSA 94.04, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccncc2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1
InChIKey: BYPARJFXTSIRMZ-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.55, ALogP 3.95, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2nccs2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1
InChIKey: HFYKCEWTIFDGPU-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.58, ALogP 4.02, HBA 6, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CN(C)c1ccc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccc6c(c5)CCO6)c4c3)C2)cc1
InChIKey: FTDCXCMIRQGNSW-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: IMAP Assay : Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 μl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 μl of kinase buffer containing 1 μM ERK2 IMAP substrate peptide (0.9 μM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 μM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 μl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.63, ALogP 4.63, HBA 5, HBD 2, PSA 73.49, QED 0.41
Compound (SMILES): COc1ccc(Cl)c(-c2cc3nnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)nc3cc2C)c1
InChIKey: IOELWNQBJITVMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 503.01, ALogP 4.79, HBA 7, HBD 1, PSA 83.48, QED 0.42
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2cc1C
InChIKey: ITLNVPRPOQCABR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.01, ALogP 5.09, HBA 6, HBD 1, PSA 74.25, QED 0.43
Compound (SMILES): Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc(O)ccc1Cl
InChIKey: CPKWNMKGJMCCPZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 488.98, ALogP 4.49, HBA 7, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1-c1cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc2cc1C
InChIKey: PWKWAGIBTGYEHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.55, ALogP 5.67, HBA 6, HBD 1, PSA 63.17, QED 0.39
Compound (SMILES): Cc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1cccc(O)c1
InChIKey: OUHRROUUMISCGY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.54, ALogP 4.92, HBA 7, HBD 2, PSA 83.4, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccnc3)nc12
InChIKey: ZVVNPLLNFALAOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 363.81, ALogP 4.5, HBA 6, HBD 2, PSA 83.82, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: KGYCQGOAGCBPEB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 559.7, ALogP 4.38, HBA 8, HBD 3, PSA 129.21, QED 0.28
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12
InChIKey: ZDZUIAHQMAWKQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 492.97, ALogP 4.52, HBA 8, HBD 3, PSA 116.41, QED 0.34
Compound (SMILES): COc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1C
InChIKey: MISJXJNFFYOIPX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 518.64, ALogP 4.13, HBA 8, HBD 2, PSA 109.34, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(C(=O)NCCN(C)C)c3)nc12
InChIKey: QOVBTXBRBQUBBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 476.97, ALogP 4.39, HBA 7, HBD 3, PSA 103.27, QED 0.36
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(N(C)C)c3)nc12
InChIKey: MZDZFBRVVPRKIT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.89, ALogP 5.17, HBA 6, HBD 2, PSA 74.17, QED 0.49
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1Cl
InChIKey: XSYZCQDIHCJKAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12
InChIKey: NYBNNHFUSGTOBH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.91, ALogP 4.33, HBA 8, HBD 2, PSA 96.29, QED 0.48
Compound (SMILES): Cc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1Cl
InChIKey: SIUNALDMRGZQBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(O)cc3)nc12
InChIKey: HKKYOSCAKSXOJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.27, ALogP 5.76, HBA 5, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCC4CCCC4)cc3)nnc2c1
InChIKey: NCDVMWSJHOBWBM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 452.6, ALogP 7.32, HBA 5, HBD 1, PSA 59.93, QED 0.32