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Compound Detail

CHEMBL5965472

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COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ncc[nH]2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5965472
Phase Preclinical
Structure Type MOL
InChI Key MVRPXONXVHIPCC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.2
MW (Da)
0.55
ALogP
7
HBA
1
HBD
128.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N4O5S
MW 284.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 3.99 nM 8.4 Inhibition Assay: Small molecule inhibition of recombinant thioredoxin reductase... -

Data from ChEMBL 36 via Core Engine