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Compound Detail

CHEMBL4454916

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O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454916
Phase Preclinical
Structure Type MOL
InChI Key FGLCCFCTLCHUMF-UNOMPAQXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.14
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O3
MW 356.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.36 5.36 4343.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 4343.0 nM 5.36 Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as ... 30902399

Literature References

PubMed DOI Target Context # Activities
30902399 10.1016/j.bmc.2019.03.028 Glycogen synthase kinase-3 beta 2
30902399 10.1016/j.bmc.2019.03.028 PBMC 1
30902399 10.1016/j.bmc.2019.03.028 A549 1

Data from ChEMBL 36 via Core Engine