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Compound Detail

CHEMBL270045

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O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270045
Phase Preclinical
Structure Type MOL
InChI Key ZTQRQPGYCKVROX-YWEYNIOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
1.79
ALogP
6
HBA
2
HBD
92.5
PSA (Ų)
0.37
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 C10H6N2O4S2
MW 282.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.4 5.4 3970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 3970.0 nM 5.4 Inhibition of human GSK3-beta 18006321

Literature References

PubMed DOI Target Context # Activities
18006321 10.1016/j.bmc.2007.10.047 Glycogen synthase kinase-3 beta 2

Data from ChEMBL 36 via Core Engine