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Compound Detail

CHEMBL205590

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CN(C)CCOc1cc(N2CCN(C)CC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205590
Phase Preclinical
Structure Type MOL
InChI Key VHYATNVHRQOGIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
2.34
ALogP
8
HBA
2
HBD
109.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClN8O2
MW 458.95
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 43.0 nM 7.37 Inhibition of Chk1 16446090

Literature References

PubMed DOI Target Context # Activities
16446090 10.1016/j.bmcl.2006.01.028 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine