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Compound Detail

CHEMBL510101

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COc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510101
Phase Preclinical
Structure Type MOL
InChI Key MMBYQUSJDXIEGB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.30
ALogP
5
HBA
4
HBD
119.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3S
MW 410.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 29.0 nM 7.54 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