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Compound Detail

CHEMBL550950

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CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550950
Phase Preclinical
Structure Type MOL
InChI Key IVJHDSQPCKCYIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.02
ALogP
8
HBA
2
HBD
69.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7S
MW 471.63
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 6000.0 nM 5.22 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