lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2sc(-c3c(-c4ccccc4)n[nH]c3N)nc2cc1F
InChIKey: SWYXGMQXRBABPD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.38, ALogP 4.08, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3N3CCNCC3)nc2cc1F
InChIKey: DZSCNAWRDWGVKH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.41, ALogP 1.83, HBA 7, HBD 3, PSA 92.09, QED 0.67
Compound (SMILES): COc1cc2sc(-c3c(-c4ccncc4)n[nH]c3N)nc2cc1F
InChIKey: JZJCYCNGEXYTSB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.37, ALogP 3.48, HBA 6, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3NCCc3cnc[nH]3)nc2cc1F
InChIKey: RAYNDGCIBNIDFC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.42, ALogP 2.79, HBA 7, HBD 4, PSA 117.53, QED 0.41
Compound (SMILES): Cc1cc2sc(-c3cn[nH]c3N)nc2cc1F
InChIKey: ZNQDQBQRNRBYST-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 248.29, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Cc1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIKey: SVURQPBGWDIMSF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 262.31, ALogP 3.02, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)ccc2s1
InChIKey: UPFLHWHGWALIPT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 248.29, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): COc1ccc2sc(-c3c(N)n[nH]c3C)nc2c1
InChIKey: PNNINDSPAQWMTR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.32, ALogP 2.59, HBA 5, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): Nc1[nH]ncc1-c1nc2cc(C(F)(F)F)ccc2s1
InChIKey: GVTDYAQZNWBLAP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.27, ALogP 3.29, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(Br)cc2s1
InChIKey: LVVKTROMUCSVFM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.18, ALogP 3.48, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(Br)cc2s1
InChIKey: KAMNFXYPIHJODD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.19, ALogP 3.34, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(Cl)cc2s1
InChIKey: WRIQXYKFINZWKB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.74, ALogP 3.23, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(CN(C)C)cc2s1
InChIKey: SEUQVSLHPQREFI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.38, ALogP 2.78, HBA 5, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CN(C)C)cc2s1
InChIKey: IUINLGIEEUGQST-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.39, ALogP 2.64, HBA 5, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): Nc1[nH]ncc1-c1nc2ccc(F)cc2s1
InChIKey: UPUVYZJKZGVBSN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.26, ALogP 2.41, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(F)cc2s1
InChIKey: FJMJCOZSZTXBLP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.29, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: KZOFJXBFWNKTMY-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 1.98, HBA 6, HBD 2, PSA 101.73, QED 0.75
Compound (SMILES): COc1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: VRTQVPLLTFUHCM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 260.32, ALogP 2.59, HBA 5, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): COc1ccc2nc(-c3c(N)n[nH]c3N3CCNCC3)sc2c1
InChIKey: AASMCUUUEHKZKE-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.42, ALogP 1.69, HBA 7, HBD 3, PSA 92.09, QED 0.68
Compound (SMILES): Nc1[nH]ncc1-c1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: PIMULLTXNIWAMA-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.27, ALogP 2.18, HBA 6, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): COc1ccc(Cl)c2sc(-c3c(N)n[nH]c3C)nc12
InChIKey: LPXKPTBYKQEWNS-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.77, ALogP 3.24, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): COc1c(F)cc2nc(-c3c(N)n[nH]c3C)sc2c1Cl
InChIKey: WCDAXJVVWPUBRH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.76, ALogP 3.38, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): Nc1n[nH]c(NCc2ccc(S(N)(=O)=O)cc2)c1-c1nc2ccccc2s1
InChIKey: CLELEKIEBLSTKX-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.49, ALogP 2.53, HBA 7, HBD 4, PSA 139.78, QED 0.41
Compound (SMILES): Nc1n[nH]c(NCCc2ccc(O)cc2)c1-c1nc2ccccc2s1
InChIKey: OOBXYQWFBLKOGO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.44, ALogP 3.63, HBA 6, HBD 4, PSA 99.85, QED 0.44
Compound (SMILES): Nc1[nH]ncc1-c1nc2ccccc2s1
InChIKey: WJYXQGODMGVTKA-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIKey: WXPLYRJRDFOXNS-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 231.28, ALogP 1.85, HBA 5, HBD 3, PSA 93.61, QED 0.6
Compound (SMILES): CN(C)CCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: YAKLOITYNIDHIP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.42, ALogP 2.76, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): CNCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: AUVSEZNSBWGOIM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.39, ALogP 2.42, HBA 5, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): CN(C)CCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: UCAFAKHXNWXJNO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.45, ALogP 3.15, HBA 5, HBD 2, PSA 70.83, QED 0.69
Compound (SMILES): CNCCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: HFZPNGAWYOMYLL-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.42, ALogP 2.81, HBA 5, HBD 3, PSA 79.62, QED 0.61
Compound (SMILES): Nc1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1
InChIKey: GKSNARXNHGWVNM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.36, ALogP 3.84, HBA 6, HBD 2, PSA 110.73, QED 0.44
Compound (SMILES): Nc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1
InChIKey: VEGVHNGSVSGVMG-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 256.33, ALogP 3.15, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): CCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: IXSYRRSIOMPVHT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.32, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): Nc1[nH]nc(-c2ccco2)c1-c1nc2ccccc2s1
InChIKey: CGXFJLNBUVGEAI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.33, ALogP 3.53, HBA 5, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: CSQQPNHSMIACDK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 230.3, ALogP 2.58, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): CSc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIKey: ZSBIPVAWJYVRQH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 262.36, ALogP 2.99, HBA 5, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Nc1[nH]nc(-c2ccccc2)c1-c1nc2ccccc2s1
InChIKey: ZBRUXVVKRSVWTF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.37, ALogP 3.94, HBA 4, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): Nc1n[nH]c(N2CCNCC2)c1-c1nc2ccccc2s1
InChIKey: FIJKJYNYFHYOLF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.39, ALogP 1.68, HBA 6, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): Nc1n[nH]c(C2CCNCC2)c1-c1nc2ccccc2s1
InChIKey: RMTNMWCRCXALGK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.4, ALogP 2.74, HBA 5, HBD 3, PSA 79.62, QED 0.68
Compound (SMILES): Nc1[nH]nc(-c2cccnc2)c1-c1nc2ccccc2s1
InChIKey: MNBGFFSYSKGJAL-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.36, ALogP 3.33, HBA 5, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1[nH]nc(-c2ccncc2)c1-c1nc2ccccc2s1
InChIKey: GGAAAMMDACJLAC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.36, ALogP 3.33, HBA 5, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1[nH]nc(N2CCCC2)c1-c1nc2ccccc2s1
InChIKey: UQCGAISLUXLXMC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 285.38, ALogP 2.87, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Nc1[nH]nc(-c2cccs2)c1-c1nc2ccccc2s1
InChIKey: OCLDVENEQGMUMM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.4, ALogP 4, HBA 5, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): Nc1n[nH]c(NCc2ncc[nH]2)c1-c1nc2ccccc2s1
InChIKey: ARAKKJMWIDLLLO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.37, ALogP 2.6, HBA 6, HBD 4, PSA 108.3, QED 0.46
Compound (SMILES): Nc1[nH]nc(/N=C/c2ncc[nH]2)c1-c1nc2ccccc2s1
InChIKey: PQMYUOCPSCHUSV-CNHKJKLMSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.36, ALogP 2.74, HBA 6, HBD 3, PSA 108.63, QED 0.51
Compound (SMILES): CN(C)CCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: JTPCQNXOABMRFZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.41, ALogP 2.24, HBA 6, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): CCNCCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: LPPNBRYRNAIQJJ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.41, ALogP 2.29, HBA 6, HBD 4, PSA 91.65, QED 0.52
Compound (SMILES): COCCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: MOKGSMNDKXWXAO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.36, ALogP 2.33, HBA 6, HBD 3, PSA 88.85, QED 0.63
Compound (SMILES): Nc1n[nH]c(NCCN2CCCC2)c1-c1nc2ccccc2s1
InChIKey: IXSBGYGZTFGXPW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.44, ALogP 2.78, HBA 6, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): CN(C)CCCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: JDXRQOFYLUYCEK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.43, ALogP 2.63, HBA 6, HBD 3, PSA 82.86, QED 0.61
Compound (SMILES): Nc1n[nH]c(NCCCn2ccnc2)c1-c1nc2ccccc2s1
InChIKey: RWZDIUVTYPWRQJ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.43, ALogP 2.97, HBA 7, HBD 3, PSA 97.44, QED 0.47
Compound (SMILES): Nc1n[nH]c(NCCc2c[nH]c3ccccc23)c1-c1nc2ccccc2s1
InChIKey: ZRHKDIZYIZJVCT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.47, ALogP 4.4, HBA 5, HBD 4, PSA 95.41, QED 0.37
Compound (SMILES): Nc1n[nH]c(NCC2CCNCC2)c1-c1nc2ccccc2s1
InChIKey: JPQMMNHIOKPFRR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.44, ALogP 2.68, HBA 6, HBD 4, PSA 91.65, QED 0.59
Compound (SMILES): Nc1nn(CCN2CCOCC2)c(N)c1-c1nc2ccccc2s1
InChIKey: YTXQITPASOCLFP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.44, ALogP 1.66, HBA 8, HBD 2, PSA 95.22, QED 0.75
Compound (SMILES): CCn1nc(N)c(-c2nc3ccccc3s2)c1N
InChIKey: LJDUWAGLNLWBEE-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 259.34, ALogP 2.34, HBA 6, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): Nc1nn(Cc2cccnc2)c(N)c1-c1nc2ccccc2s1
InChIKey: GYQMPRYTZXCXIH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.4, ALogP 2.77, HBA 7, HBD 2, PSA 95.64, QED 0.6
Compound (SMILES): COc1cc2sc(-c3c(-c4cccnc4Cl)n[nH]c3N)nc2cc1F
InChIKey: LXMBHKHXRGNWDB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.82, ALogP 4.13, HBA 6, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): NCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: YHCLQAVKRVLZRL-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.37, ALogP 2.16, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Nc1ccc(-c2n[nH]c(N)c2-c2nc3ccccc3s2)cc1
InChIKey: CZHVNYXYWWFVBA-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.38, ALogP 3.52, HBA 5, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3C3CC3)nc2cc1F
InChIKey: LJOGSXNDUUPYSU-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 3.29, HBA 5, HBD 2, PSA 76.82, QED 0.78
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2c(F)c(F)c(F)cc2s1
InChIKey: YBGBUAAMXHCKKT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.27, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(C(F)(F)F)ccc2s1
InChIKey: MOTWNZWIXFFOBR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.29, ALogP 3.6, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CNCc1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: NQWZDRDBSYKWHS-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.37, ALogP 2.3, HBA 5, HBD 3, PSA 79.62, QED 0.68
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CN3CCOCC3)cc2s1
InChIKey: ZDZQWFBQUXJORD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.43, ALogP 2.41, HBA 6, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CN3CCCC3)cc2s1
InChIKey: HUKMBIBKVQGNFM-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.43, ALogP 3.17, HBA 5, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CN3CCN(C)CC3)cc2s1
InChIKey: MKFQXGRHDIGICT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.47, ALogP 2.32, HBA 6, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2s1
InChIKey: RLIGFRYYZXNJGW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.51, ALogP 1.51, HBA 7, HBD 2, PSA 108.21, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: NNIZGWWKOQEOAW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.35, ALogP 2.54, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CC(=O)NCCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: PIAUENQHFGKHDV-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.39, ALogP 1.82, HBA 6, HBD 4, PSA 108.72, QED 0.54
Compound (SMILES): Nc1[nH]nc(-c2ccc(NO)cc2)c1-c1nc2ccccc2s1
InChIKey: JKGKAXOFLVAHOP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.38, ALogP 3.74, HBA 6, HBD 4, PSA 99.85, QED 0.43
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: YBHBLONYRPQEKN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.48, ALogP 0.99, HBA 7, HBD 4, PSA 142.86, QED 0.46
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3NCCNC(C)=O)nc2cc1F
InChIKey: PEVDEKXZIJJYHI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 1.96, HBA 7, HBD 4, PSA 117.95, QED 0.5
Compound (SMILES): NCCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: DQNQLZBDDJZWCD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.35, ALogP 1.64, HBA 6, HBD 4, PSA 105.64, QED 0.58
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3NCCN(C)C)nc2cc1F
InChIKey: KIKWARFEWVGGRP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.42, ALogP 2.39, HBA 7, HBD 3, PSA 92.09, QED 0.63
Compound (SMILES): COc1cc2sc(-c3c(N)n[nH]c3NCCCN(C)C)nc2cc1F
InChIKey: YSHHIEMQIKWERK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.45, ALogP 2.78, HBA 7, HBD 3, PSA 92.09, QED 0.56
Compound (SMILES): Nc1ccc(Nc2[nH]nc(N)c2-c2nc3ccccc3s2)cc1
InChIKey: PLSYJNIKYWCABG-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.4, ALogP 3.59, HBA 6, HBD 4, PSA 105.64, QED 0.43
Compound (SMILES): COc1ccc2nc(-c3c(N)n[nH]c3NCCc3cnc[nH]3)sc2c1
InChIKey: IZFBHPLFFRVTAH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.43, ALogP 2.65, HBA 7, HBD 4, PSA 117.53, QED 0.42
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCC3CC3)cc2s1
InChIKey: UDIKPWYBVUCCQW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.47, ALogP 2.27, HBA 6, HBD 3, PSA 113.76, QED 0.64
Compound (SMILES): COc1cc2sc(-c3c(-c4cccs4)n[nH]c3N)nc2cc1F
InChIKey: XKHSIZAEPWYLSJ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.41, ALogP 4.14, HBA 6, HBD 2, PSA 76.82, QED 0.58
Compound (SMILES): NC1C=C(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CCC1
InChIKey: VWDOGNVHWKGFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.47, ALogP 5.61, HBA 5, HBD 2, PSA 76.72, QED 0.44
Compound (SMILES): N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1O
InChIKey: WAISNUDWNYJNMT-UTKZUKDTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.48, ALogP 3.61, HBA 7, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@H]1O
InChIKey: WAISNUDWNYJNMT-DYESRHJHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.48, ALogP 3.61, HBA 7, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): N[C@H]1C[C@@H](O)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIKey: HXHFVYQPJRIKLE-DLBZAZTESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.49, ALogP 4.22, HBA 6, HBD 3, PSA 87.3, QED 0.43