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Compound Detail

CHEMBL378800

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CCC(C)C(C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378800
Phase Preclinical
Structure Type MOL
InChI Key IPVOOXAFZIVQOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.0
MW (Da)
5.42
ALogP
6
HBA
3
HBD
129.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN6O3
MW 492.97
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.48 6.48 328.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 328.0 nM 6.48 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