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Compound Detail

CHEMBL483669

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COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483669
Phase Preclinical
Structure Type MOL
InChI Key RXZXNUDSTKUTLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.8
MW (Da)
4.15
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN2O4
MW 406.83
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 440.0 nM 6.36 Inhibition of human GSK3-beta by scintillation counting 19338355

Literature References

PubMed DOI Target Context # Activities
19338355 10.1021/jm801317h HuP-T3 3
19338355 10.1021/jm801317h Glycogen synthase kinase-3 beta 2
19338355 10.1021/jm801317h MIA PaCa-2 1
19338355 10.1021/jm801317h BXPC-3 1

Data from ChEMBL 36 via Core Engine