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Compound Detail

CHEMBL408232

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Oc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408232
Phase Preclinical
Structure Type MOL
InChI Key UPXCVSLIDWOSRP-GDWCLCACSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
1.34
ALogP
7
HBA
6
HBD
129.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O4S
MW 346.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate 1-dehydrogenase
CHEMBL1075249
 IC50 4.25 4.25 56370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate 1-dehydrogenase IC50 = 56370.0 nM 4.25 Inhibition of yeast G6PD 18313308

Literature References

PubMed DOI Target Context # Activities
18313308 10.1016/j.bmc.2008.02.030 Glucose-6-phosphate 1-dehydrogenase 1

Data from ChEMBL 36 via Core Engine