lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse BaF3 cells
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 in mouse BaF3 cells
Measurement: IC50 = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human CD14-positive cell assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human CD3-positive T cell assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in OSM-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human UT7 cells assessed as reduction in Epo-induced STAT5 phosphorylation by flow cytometry analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human T cell assessed as reduction in IL-2-induced STAT5 phosphorylation by flow cytometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human T cell assessed as reduction in IL-15-induced STAT5 phosphorylation by flow cytometry analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 in human CD14-positive cell assessed as reduction in IFNgamma-induced STAT1 phosphorylation by flow cytometry analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human HEKa cells assessed as reduction in IL-4-induced STAT6 phosphorylation by flow cytometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human HEKa cells assessed as reduction in IL-13-induced STAT6 phosphorylation by flow cytometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 in human HEKa cells assessed as reduction in IL-31-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using fluorometric substrate measured after 60 mins by FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation and measured after 15 mins by flow cytometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction (TR-FRET binding assay) EUB0000644a CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Selectivity interaction (TR-FRET binding assay) EUB0000644a CDK8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction (TR-FRET binding assay) EUB0000644a CDK9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/Mat1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human T cell assessed as reduction in IL-2-induced STAT5 phosphorylation by flow cytometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human T cell assessed as reduction in IL-15-induced STAT5 phosphorylation by flow cytometry analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human CD14-positive cell assessed as reduction in IFNgamma-induced STAT1 phosphorylation by flow cytometry analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human HEKa cells assessed as reduction in IL-4-induced STAT6 phosphorylation by flow cytometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human HEKa cells assessed as reduction in IL-13-induced STAT6 phosphorylation by flow cytometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human HEKa cells assessed as reduction in IL-31-induced STAT3 phosphorylation by flow cytometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (TR-FRET binding assay) EUB0000644a CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (TR-FRET binding assay) EUB0000644a CDK9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/Mat1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1
InChIKey: TUFOXZXSKHTTLC-NSHDSACASA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: RMEHPWHLFJJYTB-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1
InChIKey: YSCGOYFEYRSGDL-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: PWOFLTLBFDEBPO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 22830 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.52, ALogP 4.26, HBA 7, HBD 1, PSA 72.92, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: GLBLSSVZDIACNM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 14920 nM (pChEMBL 4.829999923706055)
Descriptors: MW 465.55, ALogP 4.26, HBA 8, HBD 1, PSA 82.15, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: CCNRNNWYCOAITH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 453.51, ALogP 4.4, HBA 7, HBD 1, PSA 72.92, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: ADWURTUVOMHDIA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 38840 nM (pChEMBL 4.409999847412109)
Descriptors: MW 503.52, ALogP 5.28, HBA 7, HBD 1, PSA 72.92, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: UCTPEQXARFGGLA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 17920 nM (pChEMBL 4.75)
Descriptors: MW 434.54, ALogP 4.29, HBA 7, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: KNPLOCNQXJFMRJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 22310 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.57, ALogP 4.3, HBA 8, HBD 2, PSA 84.95, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: GAHPTTKQDMIXDB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.53, ALogP 4.43, HBA 7, HBD 2, PSA 75.72, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: ITQPSSHZDKJILG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.54, ALogP 5.31, HBA 7, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIKey: WDGPCUXHUGLJOQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.59, ALogP 4.56, HBA 7, HBD 1, PSA 66.93, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIKey: PXYFETYOHQRSHY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.62, ALogP 4.57, HBA 8, HBD 1, PSA 76.16, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIKey: DFKKYBNEOAZNNK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 480.58, ALogP 4.7, HBA 7, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1
InChIKey: YRGQOMBEKVGZRN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530.59, ALogP 5.58, HBA 7, HBD 1, PSA 66.93, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIKey: JGOCJHHDZOFIHK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 461.61, ALogP 4.59, HBA 7, HBD 2, PSA 69.73, QED 0.34
Compound (SMILES): c1cncc(-c2cnc3[nH]ccc3n2)c1
InChIKey: PBKNGUUBVZKZNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): c1cc2nc(-c3cn[nH]c3)cnc2[nH]1
InChIKey: LTFQPYDMHBLAGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc3[nH]ccc3n2)cn1
InChIKey: QCROAGMDACCZIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.22, ALogP 1.36, HBA 4, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): Cc1n[nH]c(C)c1-c1cnc2[nH]ccc2n1
InChIKey: AHOVTNOODMUTHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.24, ALogP 1.96, HBA 3, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cnc2[nH]ccc2n1
InChIKey: ODDKYYQCNSSSFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.22, ALogP 1.66, HBA 3, HBD 2, PSA 70.25, QED 0.63
Compound (SMILES): c1cc2nc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
InChIKey: SZNXIZWKPRLJJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): c1cncc(-c2cnc3[nH]cc(-c4cccnc4)c3n2)c1
InChIKey: KSQUMPORCSSMCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): c1cc(-c2cnc3[nH]cc(-c4cncnc4)c3n2)ccn1
InChIKey: BMPRTZFJDOOQIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.29, ALogP 2.48, HBA 5, HBD 1, PSA 80.24, QED 0.61
Compound (SMILES): c1cncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)c1
InChIKey: PSBXDBLDXUYIFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 262.28, ALogP 2.41, HBA 4, HBD 2, PSA 83.14, QED 0.58
Compound (SMILES): c1ncc(-c2c[nH]c3ncc(-c4cn[nH]c4)nc23)cn1
InChIKey: NGYBZZWTYGSIEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 263.26, ALogP 1.8, HBA 5, HBD 2, PSA 96.03, QED 0.57
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: MFBISPJAJVLRFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.33, ALogP 3.09, HBA 5, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Nc1ccc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: BRWLQBQWWYOXTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: KUVMECMQTUNLCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Clc1ccc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: NZTXIELVEWGKJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 307.74, ALogP 3.74, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): c1cc(-c2cnc3[nH]cc(-c4ccn[nH]4)c3n2)ccn1
InChIKey: BMEXQXFYACYCQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 262.28, ALogP 2.41, HBA 4, HBD 2, PSA 83.14, QED 0.58
Compound (SMILES): c1cc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3n2)ccn1
InChIKey: XFHBVLNFKZUSBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.28, ALogP 2.41, HBA 4, HBD 2, PSA 83.14, QED 0.58
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: VHSMSQVFTQMRAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant ERK2 expressed in Escherichia coli using Omnia peptide S/T17 as substrate measured every 50 seconds for 30 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 276.3, ALogP 2.42, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CCn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: PEACEAFJUDWKDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCCn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: UEKKWQGHDYXDHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 304.36, ALogP 3.29, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC(C)Cn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: RDIWVGYKYPXKKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 318.38, ALogP 3.54, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): OCCCn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1
InChIKey: DGOMZHQCSJHCHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.36, ALogP 2.27, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): c1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3n2)ccn1
InChIKey: JBYABIYRPIXQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.44, ALogP 2.22, HBA 7, HBD 1, PSA 84.75, QED 0.58
Compound (SMILES): c1ccc(CCn2cc(-c3c[nH]c4ncc(-c5ccncc5)nc34)cn2)cc1
InChIKey: MXXBYXMMJAOZLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.43, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): c1ccc(Cn2cc(-c3c[nH]c4ncc(-c5ccncc5)nc34)cn2)cc1
InChIKey: DXPGARZCBUYRNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.4, ALogP 3.93, HBA 5, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): O=C1/C(=C\c2ccc(OCc3ccccc3Cl)cc2)N(Cc2ccccc2Cl)C(=O)N1Cc1ccccc1Cl
InChIKey: AWOJEIAUFMWIEY-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli pre-incubated for 15 mins before pNPP substrate addition by spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 577.9, ALogP 8.23, HBA 3, HBD 0, PSA 49.85, QED 0.16
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1
InChIKey: WPJFIEZCBQJJHL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 510.62, ALogP 6.9, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C)cc1
InChIKey: DLBJSEPSJOFFAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.64, ALogP 7.2, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: CCVLEWYOXQMPLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.72, ALogP 8.19, HBA 5, HBD 2, PSA 76.66, QED 0.27
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(OC)cc1
InChIKey: UGEYCPGXHCWNJE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.64, ALogP 6.9, HBA 6, HBD 2, PSA 85.89, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C(=O)OC)cc1
InChIKey: KDDDCHRLKYZOHF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.65, ALogP 6.68, HBA 7, HBD 2, PSA 102.96, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)cc1
InChIKey: GNZOYNCDIHEDIP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.61, ALogP 7.04, HBA 5, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(C#N)cc1
InChIKey: MBBACNROLZENQG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 535.63, ALogP 6.77, HBA 6, HBD 2, PSA 100.45, QED 0.31
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccncc1
InChIKey: ACHRCXPGUGQNPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus infected insect Sf9 cells using CMNPC as substrate assessed as 6-methoxy-2-naphthadehyde level after 10 mins by fluorescence assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 511.6, ALogP 6.29, HBA 6, HBD 2, PSA 89.55, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIKey: HGWWKPGGTAUREA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.64, ALogP 4.6, HBA 8, HBD 2, PSA 78.96, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIKey: BAWQXJGORYTSKM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 479.6, ALogP 4.73, HBA 7, HBD 2, PSA 69.73, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1
InChIKey: JXMKJNIOAIGALY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 529.61, ALogP 5.61, HBA 7, HBD 2, PSA 69.73, QED 0.26
Compound (SMILES): NNC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: GEQVIEACUIQISY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.5, ALogP 2.68, HBA 7, HBD 3, PSA 101.74, QED 0.22
Compound (SMILES): COc1ccc2ncc(C(=O)NN)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1
InChIKey: AASWTIYLHGPPPM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 451.53, ALogP 2.69, HBA 8, HBD 3, PSA 110.97, QED 0.2
Compound (SMILES): NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: WHFWJPYCJWUIPQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 20880 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.49, ALogP 2.82, HBA 7, HBD 3, PSA 101.74, QED 0.21
Compound (SMILES): NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: RMHVWFJQELCYCY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 38660 nM (pChEMBL 4.409999847412109)
Descriptors: MW 489.5, ALogP 3.7, HBA 7, HBD 3, PSA 101.74, QED 0.19
Compound (SMILES): NNC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: XZAFXRJWFALIFR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.52, ALogP 2.72, HBA 7, HBD 4, PSA 104.54, QED 0.19
Compound (SMILES): COc1ccc2ncc(C(=O)NN)c(Nc3ccc(NCCCN4CCOCC4)cc3)c2c1
InChIKey: RPFFDWYEPQTHJD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 44930 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.54, ALogP 2.72, HBA 8, HBD 4, PSA 113.77, QED 0.17
Compound (SMILES): NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIKey: QDROYHQONXRDAX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incubated for 100 mins by inorganic phosphate detection assay
Measurement: IC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 438.51, ALogP 2.86, HBA 7, HBD 4, PSA 104.54, QED 0.19