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Compound Detail

CHEMBL557273

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Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557273
Phase Preclinical
Structure Type MOL
InChI Key OCVXDCHREWCPLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
1.68
ALogP
5
HBA
2
HBD
96.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N5O2
MW 319.32
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 160.0 nM 6.8 Inhibition of human GSK3-beta 18929433

Literature References

PubMed DOI Target Context # Activities
18929433 10.1016/j.ejmech.2008.08.012 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine