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Compound Detail

CHEMBL66453

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COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66453
Phase Preclinical
Structure Type MOL
InChI Key JTLKHMDTJRXFSA-FOKLQQMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.67
ALogP
9
HBA
1
HBD
111.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O3S
MW 422.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.21

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 3.981 nM 8.4 Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, exp... 15080992

Literature References

PubMed DOI Target Context # Activities
15080992 10.1016/j.bmcl.2004.02.036 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine