lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1
InChIKey: KPZGJWPPVXZLDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length human His-tagged BLK cytoplasmic domain expressed in baculovirus expression system using tyrosine-1 peptide as substrate preincubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 551.6, ALogP 4.35, HBA 8, HBD 2, PSA 114.91, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) incubated for 30 mins by alphascreen competition binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate incubate for 15 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: LCFQGSRRJKESSW-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1B): For the characterization of test substances in respect of FP antagonism, the PGF2α-induced calcium flux in recombinant FP-expressing CHO cells which additionally express the Ca2+ sensor protein GCaMP6 was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C., 5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 0.01% BSA] and incubated at 37° C., 5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2/0.01% BSA. 10 μl of the prediluted substance solution are added to the cells and incubated at 37° C., 5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, MolecularDevices) for 120 seconds.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.31, ALogP 6.06, HBA 3, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (3 nM CDK9/CycT1, 6 μM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErBB2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: LCFQGSRRJKESSW-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1B): For the characterization of test substances in respect of FP antagonism, the PGF2α-induced calcium flux in recombinant FP-expressing CHO cells which additionally express the Ca2+ sensor protein GCaMP6 was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C., 5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 0.01% BSA] and incubated at 37° C., 5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2/0.01% BSA. 10 μl of the prediluted substance solution are added to the cells and incubated at 37° C., 5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, MolecularDevices) for 120 seconds.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.31, ALogP 6.06, HBA 3, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (1.5 nM CDK9/CycT1, 5 mM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErBB4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: LCFQGSRRJKESSW-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1B): For the characterization of test substances in respect of FP antagonism, the PGF2α-induced calcium flux in recombinant FP-expressing CHO cells which additionally express the Ca2+ sensor protein GCaMP6 was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C., 5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 0.01% BSA] and incubated at 37° C., 5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2/0.01% BSA. 10 μl of the prediluted substance solution are added to the cells and incubated at 37° C., 5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, MolecularDevices) for 120 seconds.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.31, ALogP 6.06, HBA 3, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by radiometric assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MKK7beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B by radiometric assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin) by alpha screen binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrate incubate for 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 by radiometric assay
Measurement: IC50 = 1309 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of human HIPK1 by radiometric assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin) by ELISA based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate incubate for 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human HIPK2 by radiometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: EED LC-MS Assay: Representative compounds of the present disclosure were serially and separately diluted 3-fold in DMSO to obtain a total of eight or twelve concentrations. Then the test compounds at each concentration (120 nL of each) were transferred by Mosquito into a 384-well Perkin Elmer ProxiPlate 384 plus plates. Solutions (6 μL) of 24 nM the wild type PRC2 (wtPRC2) complex and 2 μM SAM in reaction buffer (20 mM Tris, pH 8.0, 0.1% BSA, 0.01% Triton, 0.5 mM DTT) were added to the wells that were then incubated with the test compound for 20 min. A 6 μL solution of 3 μM of the peptide substrate H3K27Me0 (histone H3[21-44]-biotin) in reaction buffer was added to initiate each reaction. The final components in the reaction solution include 12 nM wtPRC2 complex, 1 μM SAM, and 1.5 μM H3K27me0 peptide with varying concentration of the compounds. A positive control consisted of the enzyme, 1 μM SAM and 1.5 μM substrate in the absence of the test compound, and a negative control consisted of 1 μM SAM and 1.5 μM substrate only. Each reaction was incubated at rt for 120 min, then stopped by addition of 3 μL per of quench solution (2.5% TFA with 320 nM d4-SAH). The reaction mixture was centrifuged (Eppendorf centrifuge 5810, Rotor A-4-62) for 2 min at 2000 rpm and read on an API 4000 triple quadrupole mass spec with Turbulon Spray (Applied Biosystem) coupled with Prominence UFLC (Shimadzu). The levels of SAH production were then normalized based on the values coming from the positive and negative controls to give percent enzyme activities. The data were then fit to a dose response equation using the program Helios to get the IC50 values of the test compound.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human HIPK3 by radiometric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: ELISA (H3K27 Methylation) Assay: Representative compounds of the present disclosure were serially and separately diluted 3-fold in DMSO to obtain a total of eight or twelve concentrations. Then the compounds were added to G401 cell cultured in 384-well plate at 1:500 dilution to obtain the highest concentration of 20 μM. The cells were further cultured for 48 h before ELISA procedure.Histone extraction: Cells, in 384-well plate, were washed with PBS (10×PBS buffer (80 g NaCl (Sigma, S3014), 2 g KCl (Sigma, 60128), 14.4 g Na2HPO4 (Sigma, S5136), 2.4 g KH2PO4 (Sigma, P9791) to 1 L water, pH to 7.4) and lysed with the addition of lysis buffer (0.4N HCl; 45 μL per well). The plate was gently agitated at 4° C. for 30 min. The cell lysate was neutralized with neutralization buffer (0.5 M sodium phosphate dibasic, pH 12.5, 1 mM DTT; 36 μL per well). The plate was agitated to ensure the lysates were well mixed prior to the ELISA protocol.ELISA protocol: Cell lysates were transferred to the wells of a 384-well plate and the final volume was adjusted to 50 μL per well with PBS. The plate was sealed, centrifuged at 2,000 rpm for 2 min and incubated at 4′C for about 16 h. The plate was washed with TBST buffer (1×TBS (10×TBS: 24.2 g Tris (Sigma, T6066), 80 g NaCl (Sigma, S3014) to 1 L of water and adjust pH to 7.6 with HCl) with 0.1% Tween-20). Blocking buffer (TBST, 5% BSA; 50 μL per well) was added and the plate was incubated for 1 h at rt. The blocking buffer was removed and primary antibody was added (30 μL per well). The following dilutions were performed with blocking buffer: for anti-H3K27me3 antibody (Cell Signaling Technology, #9733), dilution was 1:1000; for anti-H3K27me2 antibody (Cell Signaling Technology, #9288), dilution was 1:100; for anti-H3 antibody (Abcam, Cat #24834), dilution was 1:1000. The primary antibody was incubated in the plate at rt for 1 h. The wells were washed with TBST and incubated with secondary antibody for 1 h at rt. For secondary antibodies, the following dilutions were carried out with blocking buffer: anti-rabbit antibody (Jackson ImmunoResearch, #111-035-003), dilution was 1:2000; and anti-mouse antibody (Cell signaling technology, #7076), dilution was 1:1000. After 1 h of incubation at rt, the wells were washed with TBST. ECL substrate (Pierce, #34080) was added at 30 μL per well and the plates were centrifuged at 2,000 rpm for 2 min. The signal was read using a PerkinElmer Envision Reader. The H3K27 methylation readouts were normalized using H3 signal and then percentage inhibition was calculated against the samples treated with DMSO. The data were then fit to a dose response curve using the program Helios to get the IC50 values of the test compound.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Inhibition of CAMK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b CLK1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b CLK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CAMKK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b CLK1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CAMKK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b CLK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b CLK2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant human MEK1 using inactivated ERK2 as substrate incubate for 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b CLK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant human RSK2 using Histone H3 full length as substrate incubate for 10 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b CLK4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b CLK4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b CLK4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 639.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b DYRK1B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of MEKK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b DYRK1B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Inhibition of MEKK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b DYRK1B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b DYRK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of MKK6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b DYRK2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of recombinant human p70S6K using CREBtide as substrate incubate for 15 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b DYRK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin)
Measurement: IC50 = 657.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MDA-MB-231 cells, 72h treatment)) EUB0000008b DYRK1A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin)
Measurement: IC50 = 1129.3 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-7 cells, 72h treatment)) EUB0000008b DYRK1A
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cellular toxicity in MCF-10a cells, 72h treatment)) EUB0000008b DYRK1A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human FMS using Ulight-TK peptide as substrate incubate for 15 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b CLK1
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b CLK2
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 1111.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b CLK4
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant human YES using biotinyl-beta Abeta-Abeta AYQAEENTYDEYEN as substrate incubate for 30 mins by LANCE assay
Measurement: IC50 = 145.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b DYRK1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant human FYN using biotinyl-beta Abeta-Abeta AYQAEENTYDEYEN as substrate incubate for 60 mins by LANCE assay
Measurement: IC50 = 1007.8 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b DYRK2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant human LCK using Ulight-Poly GAT[EAY(1:1:1)]n as substrate incubate for 10 mins by LANCE assay
Measurement: IC50 = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells)) EUB0000008b DYRK1A
Measurement: Ki = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant human LYN using biotinyl-beta Abeta-Abeta AKVEKIGEGTYGVVYK as substrate incubate for 120 mins by LANCE assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b CLK1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human SRC using Ulight-Poly GAT[EAY(1:1:1)]n as substrate incubate for 10 mins by LANCE assay
Measurement: IC50 = 1000.9 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b CLK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of RSK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b CLK4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b DYRK1B
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human TAK1 using Ulight-FLGFTYVAP as substrate incubate for 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b DYRK2
Measurement: IC50 = 1309 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46