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Compound Detail

CHEMBL4546384

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COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4546384
Phase Preclinical
Structure Type MOL
InChI Key XVSXAXQJUZYECS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
3.47
ALogP
4
HBA
3
HBD
96.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrN4O3
MW 417.26
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 130.0 nM 6.89 Inhibition of recombinant human GSK3beta using prephosphorylated peptide as subs... 31054862

Literature References

PubMed DOI Target Context # Activities
31054862 10.1016/j.bmcl.2019.04.049 Glycogen synthase kinase-3 beta 2

Data from ChEMBL 36 via Core Engine