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Compound Detail

CHEMBL456238

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O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(COc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456238
Phase Preclinical
Structure Type MOL
InChI Key QWPYKIFJOOWEMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.66
ALogP
9
HBA
1
HBD
115.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N5O4S2
MW 427.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 4000.0 nM 5.4 Half life in mouse brain 18983142

Literature References

PubMed DOI Target Context # Activities
18983142 10.1021/jm800311k Mus musculus 1

Data from ChEMBL 36 via Core Engine