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Compound Detail

CHEMBL4285109

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COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285109
Phase Preclinical
Structure Type MOL
InChI Key QYZVFUMRAFRVLT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
2.70
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O3
MW 321.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 4.61 4.61 24800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 24800.0 nM 4.61 Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as ... 29764757

Literature References

PubMed DOI Target Context # Activities
29764757 10.1016/j.bmc.2018.04.033 Aurora kinase A 2
29764757 10.1016/j.bmc.2018.04.033 Dual specificity protein kinase TTK 2
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase ABL1 1
29764757 10.1016/j.bmc.2018.04.033 Mitogen-activated protein kinase 1 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Fyn 1
29764757 10.1016/j.bmc.2018.04.033 Glycogen synthase kinase-3 beta 1
29764757 10.1016/j.bmc.2018.04.033 Insulin receptor 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Lck 1
29764757 10.1016/j.bmc.2018.04.033 Tyrosine-protein kinase Lyn 1
29764757 10.1016/j.bmc.2018.04.033 MAP kinase-activated protein kinase 2 1
29764757 10.1016/j.bmc.2018.04.033 Hepatocyte growth factor receptor 1
29764757 10.1016/j.bmc.2018.04.033 Ribosomal protein S6 kinase alpha-5 1
29764757 10.1016/j.bmc.2018.04.033 Mitogen-activated protein kinase 14 1
29764757 10.1016/j.bmc.2018.04.033 Unchecked 1
29764757 10.1016/j.bmc.2018.04.033 Protein kinase C zeta type 1
29764757 10.1016/j.bmc.2018.04.033 Serine/threonine-protein kinase D2 1
29764757 10.1016/j.bmc.2018.04.033 MAP kinase-activated protein kinase 5 1
29764757 10.1016/j.bmc.2018.04.033 Ribosomal protein S6 kinase alpha-1 1
29764757 10.1016/j.bmc.2018.04.033 Proto-oncogene tyrosine-protein kinase Src 1
29764757 10.1016/j.bmc.2018.04.033 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine