lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of human recombinant full length His-tagged MAP2K6 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of human recombinant full length His-tagged MAPK13 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged MAPK14alpha expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human recombinant full length His-tagged MAPK9 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant full length His-tagged MAPKAPK2 expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Kinase Inhibition: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of the compound prepared by pre-diluting, and allowed to stand at room temperature for 30 minutes, with each concentration in duplicate. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (wherein negative and positive controls were set). After the reaction was completed, the antibody was added for detection. After incubation at room temperature for 60 minutes, Evnvision detection was performed, and data were collected. The enzyme activities in the presence of varying concentration of the compounds of the present invention were determined by Evnvision microplate reader, and the inhibitory activities of the compounds at different concentrations on the enzyme activity were calculated. Then, the inhibitory activities of the compounds at different concentrations on the enzyme activity were fitted to the four-parameter equation according to the Graphpad 5.0 software, and the IC50 values were calculated.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of human recombinant full length His-tagged MAPKAPK5 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human recombinant GST-tagged MINK1 catalytic domain (1 to 320 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of wild type ROS1 (unknown origin)
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of human recombinant full length GST-tagged NEK6 expressed in insect expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant full length GST-tagged PAK1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant GST-tagged PASK catalytic domain (879 to 1323 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human recombinant full length GST-tagged PKN1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full length His-tagged PIM1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant full length His-tagged PLK1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of human recombinant His-tagged PRKACA catalytic domain (1 to 351 residues) expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of human recombinant full length His-tagged PRKCI expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His-tagged PRKCQ expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human recombinant full length PRKCZ expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant full length His-tagged PTK6 cytoplasmic domain expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant GST-tagged ROCK1 cytoplasmic domain (1 to 535 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant N-terminal GST-tagged ROCK2 cytoplasmic domain (1 to 552 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human recombinant GST-tagged RPS6KB1 cytoplasmic domain (1 to 421 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human recombinant GST-tagged SGK cytoplasmic domain (60 to 431 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human recombinant full length His-tagged SRPK1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full length N-terminal GST-tagged SYK cytoplasmic domain expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of human recombinant GST-tagged TAOK2 cytoplasmic domain (1 to 314 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human recombinant full length GST-tagged TBK1 expressed in insect expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human recombinant full length His-tagged ZAP70 cytoplasmic domain expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant full length His-tagged PIK3 P110D/P85A expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant full length GST-tagged SPHK1 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Inhibition of human recombinant full length GST-tagged NEK4 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length His-tagged MAPK8 expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha2/beta1/gamma1 expressed in baculovirus expression system
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant full length GST/His-tagged CDK5/P25 expressed in baculovirus expression system
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant full length His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/cyclin T1 expressed in baculovirus expression system
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length His-tagged PIK3 P110D/P85A expressed in baculovirus expression system
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha2/beta1/gamma1 expressed in baculovirus expression system
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant full length His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCOCC4)cc3)nnc2c1
InChIKey: GDXOCCAFHXBCKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.59, ALogP 5.07, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): Cc1cc(-c2cncnc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: FDTSDEMNVLXVSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.51, ALogP 4.01, HBA 8, HBD 1, PSA 88.95, QED 0.47
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cn1
InChIKey: OSEIUQRJBFSSJX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.44, ALogP 4.76, HBA 6, HBD 1, PSA 72.82, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: WSBLEXWNOGBBAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.59, ALogP 5.54, HBA 7, HBD 2, PSA 83.4, QED 0.37
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCCN4CCN(C)CC4)c3)nnc2c1
InChIKey: NXFDGFFWAASZQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCN(C)CC4)cc3)nnc2c1
InChIKey: BJSOLGJICLKREX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): COc1ccc(Nc2nnc3cc(-c4c(C)noc4C)cc(C)c3n2)cc1
InChIKey: BGVRDWFMIZTBBG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 361.41, ALogP 4.36, HBA 7, HBD 1, PSA 85.96, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1
InChIKey: VATOEUXNKZGEPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.59, ALogP 4.75, HBA 6, HBD 1, PSA 74.25, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1
InChIKey: XLEBAKAHIOMIFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.54, ALogP 3.74, HBA 8, HBD 1, PSA 100.28, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1
InChIKey: RXBTXEBGONSTPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.58, ALogP 3.97, HBA 9, HBD 1, PSA 92.44, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[N+]4(C)CCN(C)CC4)cc3)nnc2c1
InChIKey: NKMUMZMXKVQOGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 488.62, ALogP 4.12, HBA 8, HBD 1, PSA 89.2, QED 0.39
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3cccc(OCCN4CCN(C)CC4)c3)nc12
InChIKey: KTLXWFMMAMKHPS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 523.47, ALogP 5.68, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nc12
InChIKey: YESWYKJMEYTXTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 523.47, ALogP 5.68, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCCN4CCN(C)CC4)cc3)nc12
InChIKey: BZRIMEVGBJNZTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 537.5, ALogP 6.07, HBA 7, HBD 1, PSA 66.41, QED 0.27
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3cccc(OCCCN4CCN(C)CC4)c3)nc12
InChIKey: HVTIZQHNYBUTRY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.5, ALogP 6.07, HBA 7, HBD 1, PSA 66.41, QED 0.27
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n[n+]([O-])c2c1
InChIKey: ARXQDEXCUIKLLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.59, ALogP 3.99, HBA 6, HBD 1, PSA 88.3, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: JBFRHUKYAWXUFN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 480.62, ALogP 5.19, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): COC(=O)c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)o1
InChIKey: NBUZACNYUGOVPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 4.74, HBA 7, HBD 1, PSA 90.14, QED 0.5
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN(C)C)cc3)nnc2c1
InChIKey: YQYDNXSTJGPRLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.58, ALogP 4.65, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NCCN4CCCC4)c3)nnc2c1
InChIKey: GESYPFRCHZCEHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 480.62, ALogP 5.19, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)O)o3)nnc2c1
InChIKey: YXZAGBKBQXYNLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.4, ALogP 4.65, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(C#N)c(OCCN4CCCC4)c3)nc12
InChIKey: IDDBPTKRFSEWHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.44, ALogP 6.4, HBA 7, HBD 1, PSA 86.96, QED 0.3
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN4CCCC4)c3)nnc2c1
InChIKey: ARKFBOXVXRCIDN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)o3)nnc2c1
InChIKey: IYMZQHLXACVOJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.55, ALogP 4.34, HBA 7, HBD 1, PSA 87.39, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(Cl)c3)nnc2c1
InChIKey: LMHXMYGAZYFKOI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.86, ALogP 5.41, HBA 5, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(Cl)nc3)nnc2c1
InChIKey: LCMRETZSELKBIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.86, ALogP 5.41, HBA 5, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nnc2c1
InChIKey: NDUAHACMVSARNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 470.58, ALogP 4.78, HBA 7, HBD 2, PSA 96.18, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN(C)C)c3)nnc2c1
InChIKey: KZCMQDWEVKEHLN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.63, ALogP 4.2, HBA 7, HBD 2, PSA 100.11, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3)nnc2c1
InChIKey: UXZXUOMOGDRSBE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 490.63, ALogP 4.2, HBA 7, HBD 2, PSA 100.11, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
InChIKey: BOQLSYBMPFBUNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487.63, ALogP 4.64, HBA 8, HBD 2, PSA 95.93, QED 0.39
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)nc3)nc12
InChIKey: WAXGCVFVLSGIDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.41, ALogP 5.92, HBA 7, HBD 1, PSA 76.06, QED 0.34
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)c(C#N)c3)nc12
InChIKey: XWXMQNBOTXZAPL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.44, ALogP 6.4, HBA 7, HBD 1, PSA 86.96, QED 0.3
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NC4CCNC4)c3)nnc2c1
InChIKey: GFBCFNSBHPNIGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.56, ALogP 4.45, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NCCCN4CCN(C)CC4)c3)nnc2c1
InChIKey: YMWHIIIIWYCNJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 523.69, ALogP 4.73, HBA 7, HBD 2, PSA 86.28, QED 0.32
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NCCCN(C)C)c3)nnc2c1
InChIKey: VZKKNUUODNTKPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 468.61, ALogP 5.04, HBA 6, HBD 2, PSA 83.04, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4)cc3)nnc2c1
InChIKey: BBJNUTKNQNUBOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.7, ALogP 5.12, HBA 7, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCCN4CCCC4)o3)nnc2c1
InChIKey: NGGCCTYGNWOTDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 484.6, ALogP 5.17, HBA 7, HBD 2, PSA 96.18, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ncc(C(=O)NCCN4CCCC4)s3)nnc2c1
InChIKey: BZHKMJPFZWXOTL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.63, ALogP 4.64, HBA 8, HBD 2, PSA 95.93, QED 0.39