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Compound Detail

CHEMBL379458

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COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379458
Phase Preclinical
Structure Type MOL
InChI Key UAILGDHTHVVBAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.8
MW (Da)
3.30
ALogP
7
HBA
3
HBD
141.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClN7O3
MW 423.82
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 11.0 nM 7.96 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