lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: XDBURBJSGGQIIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 970.12, ALogP 9.83, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: ZQADIWXHQYQOOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1030.17
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1
InChIKey: GOWLQRSLBZKASM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 968.1, ALogP 9.49, HBA 11, HBD 5, PSA 199.34, QED 0.07
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOC(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1
InChIKey: AOURXVFSQGNTBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 998.13, ALogP 9.16, HBA 12, HBD 6, PSA 217.36, QED 0.05
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c1
InChIKey: NGEQPNNOKIACDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 366.47, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): CCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCC)c3)n2)c1
InChIKey: DLRUGPNVOSMDEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 368.41, ALogP 4.9, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): COc1cccc(Nc2ncc(F)c(Nc3cccc(OC)c3)n2)c1
InChIKey: MOFAHEYAIBXIFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.36, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): Nc1ccc(Nc2ncc(F)c(Nc3ccc(N)cc3)n2)cc1
InChIKey: PEXOXERLNZXDCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.34, ALogP 3.27, HBA 6, HBD 4, PSA 101.88, QED 0.55
Compound (SMILES): Nc1cccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)c1
InChIKey: VDYYZYAHNFWOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Biochemical Assay: Several 2,4-pyrimidinediamine compounds were tested for the ability to inhibit Syk kinase catalyzed phosphorylation of a peptide substrate in a biochemical fluorescenced polarization assay with isolated Syk kinase. In this experiment, Compounds were diluted to 1% DMSO in kinase buffer (20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin). Compound in 1% DMSO (0.2% DMSO final) was mixed with ATP/substrate solution at room temperature. Syk kinase (Upstate, Lake Placid N.Y.) was added to a final reaction volume of 20 uL, and the reaction was incubated for 30 minutes at room temperature. Final enzyme reaction conditions were 20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin, 0.125 ng Syk, 4 uM ATP, 2.5 uM peptide substrate (biotin-EQEDEPEGDYEEVLE-CONH2, SynPep Corporation). EDTA (10 mM final)/anti-phosphotyrosine antibody (IX final)/fluorescent phosphopeptide tracer (0.5× final) was added in FP Dilution Buffer to stop the reaction for a total volume of 40 uL according to manufacturer's instructions (PanVera Corporation) The plate was incubated for 30 minutes in the dark at room temperature. Plates were read on a Polarion fluorescence polarization plate reader (Tecan). Data were converted to amount of phosphopeptide present using a calibration curve generated by competition with the phosphopeptide competitor provided in the Tyrosine Kinase Assay Kit, Green (PanVera Corporation).
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.34, ALogP 3.27, HBA 6, HBD 4, PSA 101.88, QED 0.55
Compound (SMILES): CCOc1ccc(Nc2ccnc(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: KOQKFBMGLKODKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.42, ALogP 4.76, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc(N2CCOCC2)cc1
InChIKey: JBFURUYKCUIPSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.52, ALogP 3.78, HBA 8, HBD 2, PSA 74.78, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ncc(F)c(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: MYKQEZIBBIMOGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.33, ALogP 3.85, HBA 6, HBD 2, PSA 97.42, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2ncc(F)c(Nc3cccc(C#N)c3)n2)c1
InChIKey: CTNLWPPHXCBEFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 330.33, ALogP 3.85, HBA 6, HBD 2, PSA 97.42, QED 0.75
Compound (SMILES): Fc1cnc(Nc2cccc(OC(F)(F)F)c2)nc1Nc1cccc(OC(F)(F)F)c1
InChIKey: WUHPCUJKLQKUST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 448.3, ALogP 5.9, HBA 6, HBD 2, PSA 68.3, QED 0.46
Compound (SMILES): Fc1cnc(Nc2cccc(Cl)c2)nc1Nc1cccc(Cl)c1
InChIKey: RUPMYJYSOQCMBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.2, ALogP 5.41, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(Nc2ncc(F)c(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIKey: HHJAKNCPBVIXIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.47, ALogP 5.68, HBA 6, HBD 2, PSA 68.3, QED 0.51
Compound (SMILES): OCc1cccc(Nc2ncc(F)c(Nc3cccc(CO)c3)n2)c1
InChIKey: RDWJQZSHSJFASX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.36, ALogP 3.09, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): Oc1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1
InChIKey: ILKVXIOBSYPDJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.31, ALogP 3.38, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIKey: RMDYROCMYXEILT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.34, ALogP 3.68, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): Oc1cccc(Nc2cc(-c3ccccc3)nc(Nc3cccc(O)c3)n2)c1
InChIKey: RSWSMIPFOGQGPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.41, ALogP 5.04, HBA 6, HBD 4, PSA 90.3, QED 0.39
Compound (SMILES): Oc1cccc(Nc2ncc(-c3ccccc3)c(Nc3cccc(O)c3)n2)c1
InChIKey: HEOCDBRYUXIDKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.41, ALogP 5.04, HBA 6, HBD 4, PSA 90.3, QED 0.39
Compound (SMILES): Oc1cccc(Nc2ncc(Br)c(Nc3cccc(O)c3)n2)c1
InChIKey: LOEAXWQRCSVYMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.21, ALogP 4.14, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): N#Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1
InChIKey: MQOWJFVTNWEXPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 319.32, ALogP 3.25, HBA 7, HBD 4, PSA 114.09, QED 0.58
Compound (SMILES): Oc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(O)c3)n2)c1
InChIKey: XAPYUTCJRVEBJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.31, ALogP 4.39, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)OC)cc3)n2)cc1
InChIKey: PGBMJWBLHPCMCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.43, ALogP 3.21, HBA 10, HBD 2, PSA 120.9, QED 0.44
Compound (SMILES): N#CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)cc1
InChIKey: BRBYRBZMLWKAMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.38, ALogP 3.91, HBA 8, HBD 2, PSA 115.88, QED 0.59
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(N)=O)cc3)n2)cc1
InChIKey: QYCIWTPOVRMNHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.42, ALogP 2.52, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): COC(=O)COc1ccc(Nc2nc(Nc3ccc(OCC(N)=O)cc3)ncc2F)cc1
InChIKey: KDOCBXROCILLCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.42, ALogP 2.52, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): OCCOc1cccc(Nc2nc(Nc3cccc(O)c3)ncc2F)c1
InChIKey: YUERHWLKMBYTQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.36, ALogP 3.18, HBA 7, HBD 4, PSA 99.53, QED 0.52
Compound (SMILES): CCOC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: MFAUAEUIDAAWOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.41, ALogP 3.78, HBA 8, HBD 4, PSA 108.4, QED 0.43
Compound (SMILES): CNC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: OUOMRDFHIZGNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.4, ALogP 2.97, HBA 7, HBD 5, PSA 111.2, QED 0.43
Compound (SMILES): OCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCO)c3)n2)c1
InChIKey: GOEQHUWDAKTTIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.41, ALogP 2.85, HBA 8, HBD 4, PSA 108.76, QED 0.41
Compound (SMILES): COCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCOC)c3)n2)c1
InChIKey: DMDYDHPJGDALMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.46, ALogP 4.15, HBA 8, HBD 2, PSA 86.76, QED 0.42
Compound (SMILES): NC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: HBBJVUHNBRGSHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.37, ALogP 2.71, HBA 7, HBD 5, PSA 125.19, QED 0.43
Compound (SMILES): CN(C)C(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: XINJAGCZDYYYMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.43, ALogP 3.31, HBA 7, HBD 4, PSA 102.41, QED 0.49
Compound (SMILES): Cn1nnnc1COc1ccc(Nc2ncc(F)c(Nc3ccc(OCc4nnnn4C)cc3)n2)cc1
InChIKey: HZOAMMZOYBXEFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 504.49, ALogP 2.31, HBA 14, HBD 2, PSA 155.5, QED 0.29
Compound (SMILES): NC(=O)COc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIKey: WNIDDNZWJASUGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.36, ALogP 2.67, HBA 7, HBD 4, PSA 122.39, QED 0.5
Compound (SMILES): N#CCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIKey: FGVFBIWZADOJDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.34, ALogP 3.71, HBA 7, HBD 3, PSA 103.09, QED 0.62
Compound (SMILES): NC(=O)COc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIKey: QXAQKNZEZUFWAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.36, ALogP 2.67, HBA 7, HBD 4, PSA 122.39, QED 0.5
Compound (SMILES): N#CCOc1ccc(Nc2nc(Nc3cccc(O)c3)ncc2F)cc1
InChIKey: GKHSBHLDGUQELD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Biochemical Assay: Several 2,4-pyrimidinediamine compounds were tested for the ability to inhibit Syk kinase catalyzed phosphorylation of a peptide substrate in a biochemical fluorescenced polarization assay with isolated Syk kinase. In this experiment, Compounds were diluted to 1% DMSO in kinase buffer (20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin). Compound in 1% DMSO (0.2% DMSO final) was mixed with ATP/substrate solution at room temperature. Syk kinase (Upstate, Lake Placid N.Y.) was added to a final reaction volume of 20 uL, and the reaction was incubated for 30 minutes at room temperature. Final enzyme reaction conditions were 20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin, 0.125 ng Syk, 4 uM ATP, 2.5 uM peptide substrate (biotin-EQEDEPEGDYEEVLE-CONH2, SynPep Corporation). EDTA (10 mM final)/anti-phosphotyrosine antibody (1x final)/fluorescent phosphopeptide tracer (0.5x final) was added in FP Dilution Buffer to stop the reaction for a total volume of 40 uL according to manufacturer's instructions (PanVera Corporation) The plate was incubated for 30 minutes in the dark at room temperature. Plates were read on a Polarion fluorescence polarization plate reader (Tecan). Data were converted to amount of phosphopeptide present using a calibration curve generated by competition with the phosphopeptide competitor provided in the Tyrosine Kinase Assay Kit, Green (PanVera Corporation).
Measurement: IC50 = 429.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.34, ALogP 3.71, HBA 7, HBD 3, PSA 103.09, QED 0.62
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(C)(C)C)cc3)n2)c1
InChIKey: CTOGRDMHAXLKPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.49, ALogP 4.53, HBA 6, HBD 3, PSA 88.17, QED 0.52
Compound (SMILES): CC(C)(CO)c1ccc(Nc2nc(Nc3cccc(OCCO)c3)ncc2F)cc1
InChIKey: NJDLPKXKAHUHHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.47, ALogP 3.74, HBA 7, HBD 4, PSA 99.53, QED 0.42
Compound (SMILES): CCOc1ccc(Nc2nc(Nc3cccc(OCC(=O)NC)c3)ncc2F)cc1
InChIKey: NEIAPLFCWAWFFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.44, ALogP 3.63, HBA 7, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: WKNPEPVZECSPDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.38, ALogP 4.13, HBA 7, HBD 3, PSA 97.4, QED 0.44
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: IBEKNRXRNSRJCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.38, ALogP 4.25, HBA 6, HBD 3, PSA 88.17, QED 0.48
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: PQFFXWQWRVUZBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human mast cell cultures assessed as reduction in IgE-induced FCepsilonR1 mediated degranulation by tryptase release assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.49, ALogP 3.06, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIKey: YHHDGRQPZAIHTE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1cccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c1
InChIKey: UYGJJCFYLNPFLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 26350 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1
InChIKey: YCNCAAGOHGWDJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 23460 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.59, ALogP 4.99, HBA 7, HBD 0, PSA 61.83, QED 0.24
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2F)cc1
InChIKey: PLSPSQHMRALPIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc(F)c1
InChIKey: KRTMUNBMEBTQHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc(F)cc1
InChIKey: UUJDPVZMABMNKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 444.55, ALogP 5.12, HBA 6, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ONCZLGJYRSLJLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: GXNAMQCHEBEFKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DCMJFSRYJJGBFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.56, ALogP 4.89, HBA 8, HBD 0, PSA 95.74, QED 0.13
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: KOKDIYJGSDDWRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 584.35, ALogP 6.51, HBA 6, HBD 0, PSA 52.6, QED 0.16
Compound (SMILES): COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)c(OC)c1
InChIKey: CSRPUNBVIHBARD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 486.61, ALogP 5, HBA 8, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: GCTPNECPUUSHCX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 548.27, ALogP 5.37, HBA 7, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: IDLGTFIMMKPSMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 27610 nM (pChEMBL 4.559999942779541)
Descriptors: MW 562.3, ALogP 5.76, HBA 7, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): O=C(OC1CSSC1)c1ccc(OCCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ORHZAHXENVKNIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 604.38, ALogP 6.93, HBA 7, HBD 0, PSA 61.83, QED 0.16
Compound (SMILES): O=C(OC1CSSC1)c1ccc(CCCCCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: ZZQGXJVGZKQIGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.38, ALogP 7.09, HBA 6, HBD 0, PSA 52.6, QED 0.17
Compound (SMILES): O=C(OC1CSSC1)c1ccc(C#CCCOC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: OEZSWEGTHWRRJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 556.3, ALogP 5.73, HBA 6, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)c2nccs2)ccc1OC(C)C
InChIKey: YULNLDAKDBEBKV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.54, ALogP 4.81, HBA 6, HBD 3, PSA 93.25, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIKey: VQWVYUAACJVKFJ-LJAQVGFWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 625.78, ALogP 4.21, HBA 6, HBD 3, PSA 136.66, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c1
InChIKey: UKDJOYOHJVUIJF-DGPALRBDSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 613.74, ALogP 3.93, HBA 6, HBD 4, PSA 154.68, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: PLHNGODJVSQPTC-SANMLTNESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 563.68, ALogP 2.65, HBA 6, HBD 3, PSA 145.89, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(c3ccccc3)CC2)c(C(C)C)c1
InChIKey: TULVKTALXJSDBV-YTTGMZPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 617.86, ALogP 5.58, HBA 5, HBD 3, PSA 119.59, QED 0.19
Compound (SMILES): COc1ccccc1CNC(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: VDHLEVSDNWOOQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: UBCLXFCVXPUWOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): Cc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: OWIRKKBXTWOBCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.37, ALogP 3.71, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: YXNKLABYTKPQJO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.36, ALogP 2.98, HBA 3, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): O=C(NCc1cccc(Cl)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: LIKHRPJMIIDTOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.79, ALogP 4.05, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: NBHRRTQAIWUZBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.33, ALogP 3.54, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3c[nH]nc3C)cc2)c1
InChIKey: UNTHSXKVNOYBRL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.4, ALogP 3.72, HBA 3, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIKey: CROXCALJUWWTLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.39, ALogP 4.08, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)n3)cc2)c1
InChIKey: NOLMCISRMWIUNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.39, ALogP 3.06, HBA 5, HBD 3, PSA 102.16, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: IFVYEXXVNRWBHH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 348.41, ALogP 3.66, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(C3=NC=NC4NC=CC34)cc2)c1
InChIKey: VXWKWVCSWMPYPN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.43, ALogP 2.91, HBA 5, HBD 3, PSA 87.11, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)C)c1
InChIKey: VPSDUOCIMKDJFS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 365.44, ALogP 3.47, HBA 4, HBD 3, PSA 82.28, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC)c1
InChIKey: OUMGNQRZWKTLHK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)c1
InChIKey: GXUAVIYBWDGYOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 356.81, ALogP 4.06, HBA 3, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2F)c1
InChIKey: UVTXTHMGDAHYKB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.36, ALogP 3.55, HBA 3, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIKey: QNGZFGYYWYJEPE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 409.49, ALogP 3.35, HBA 5, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIKey: BRTDWPMOELAWOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.53, ALogP 3.88, HBA 5, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIKey: KQMLEKFWNMPEHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.53, ALogP 3.4, HBA 5, HBD 3, PSA 85.52, QED 0.49
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIKey: MQKDJJATHQERPZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.52, ALogP 3.69, HBA 5, HBD 2, PSA 82.72, QED 0.55
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIKey: IZMNGXVMYXHMOP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 449.56, ALogP 4.22, HBA 5, HBD 2, PSA 82.72, QED 0.51
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIKey: BAHXPIWYZSSLOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.56, ALogP 3.75, HBA 5, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: UAPCOCUFSXAQBI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.54, ALogP 4.08, HBA 5, HBD 2, PSA 82.72, QED 0.5
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
InChIKey: MGHYDDQROZFWPN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.58, ALogP 4.61, HBA 5, HBD 2, PSA 82.72, QED 0.46
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C
InChIKey: UHXMAFHSGZFOGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.59, ALogP 4.14, HBA 5, HBD 2, PSA 76.73, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: ZBEBZCLXHQPVNZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.34, ALogP 3.4, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: ZZHSWTUBYRXXCU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CNC(=O)N(C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: VQBXEWOXSPQXCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 230.27, ALogP 1.85, HBA 2, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CNC(=O)N(CCO)c1ccc(-c2cn[nH]c2)cc1
InChIKey: RBBPVLPSAIZNMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 751.62 nM (pChEMBL 6.119999885559082)
Descriptors: MW 260.3, ALogP 1.21, HBA 3, HBD 3, PSA 81.25, QED 0.77
Compound (SMILES): CNC(=O)N(CCN(C)C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: DFANWVNYSIAHQW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 2985.38 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.37, ALogP 1.78, HBA 3, HBD 2, PSA 64.26, QED 0.88
Compound (SMILES): CNC(=O)N(CCCN(C)C)c1ccc(-c2cn[nH]c2)cc1
InChIKey: JFEOXRGEOATFAC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.39, ALogP 2.17, HBA 3, HBD 2, PSA 64.26, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1OCCO)N(CCO)Cc1ccccc1
InChIKey: WPQHWJHRGINSJT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 396.45, ALogP 2.47, HBA 5, HBD 4, PSA 110.71, QED 0.44
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)Cc1ccccc1
InChIKey: ATLICTBANQEVII-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.59, ALogP 3.61, HBA 5, HBD 2, PSA 76.73, QED 0.47
Compound (SMILES): CN(C)CCSc1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIKey: RWHYCJQLNMIKGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 395.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): CN(C)CCN(C)c1cc(-c2cn[nH]c2)ccc1NC(=O)NCc1ccccc1
InChIKey: UBZZFFAVFOEUFI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.51, ALogP 3.4, HBA 4, HBD 3, PSA 76.29, QED 0.55
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: LFGPPSFNJYTRRE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 substrate after 4 hrs by HTRF mode
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.42, ALogP 4.52, HBA 2, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(-c2ccnc(N)n2)[nH]1
InChIKey: OGDBXGMJDXGAOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.75, ALogP 3.68, HBA 3, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1-c1ncc(-c2ccnc(N)n2)[nH]1
InChIKey: DATOJEKSGKUHBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 285.74, ALogP 3.08, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ccnc(N)n2)cn1
InChIKey: DLPCWTIWHXSRCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 285.74, ALogP 2.87, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: MGCJYRVJINHYAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 1.97, HBA 6, HBD 2, PSA 112.71, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: SHEQOWILJAXJDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.77, ALogP 2.58, HBA 5, HBD 2, PSA 99.82, QED 0.77