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Compound Detail

CHEMBL540245

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O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540245
Phase Preclinical
Structure Type MOL
InChI Key AGGRRECHHOVABN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
2.87
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClFN3O3
MW 373.77
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 39.0 nM 7.41 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