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Compound Detail

CHEMBL5900218

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COc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5900218
Phase Preclinical
Structure Type MOL
InChI Key GMYASLMLQADAQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
2.11
ALogP
6
HBA
0
HBD
99.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11FN2O5S
MW 326.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 5.05 nM 8.3 Inhibition of Recombinant TrxR1: Small molecule inhibition of recombinant thiore... -

Data from ChEMBL 36 via Core Engine