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Compound Detail

CHEMBL452274

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CN(CCO)Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452274
Phase Preclinical
Structure Type MOL
InChI Key ICZRNYYZRCEUCF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.43
ALogP
5
HBA
4
HBD
121.7
PSA (Ų)
0.60
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 C16H20N4O3S
MW 348.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 31.0 nM 7.51 Inhibition of Chk1 18547806

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 2
18547806 10.1016/j.bmcl.2008.05.016 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine