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Compound Detail

CHEMBL181296

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CC(=O)N1CCn2cc(C3=C(c4cccc5c4OCO5)C(=O)NC3=O)c3cccc(c32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181296
Phase Preclinical
Structure Type MOL
InChI Key DZUXTQCYZWQAFQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
2.30
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O5
MW 429.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 2.5 nM 8.6 Inhibitory concentration against the Glycogen synthase kinase-3 15686883

Literature References

PubMed DOI Target Context # Activities
15686883 10.1016/j.bmcl.2004.12.063 Unchecked 3
15686883 10.1016/j.bmcl.2004.12.063 Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine