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Compound Detail

CHEMBL1441363

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O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1441363
Phase Preclinical
Structure Type MOL
InChI Key MEOQMRKYBXBAHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.72
ALogP
6
HBA
1
HBD
98.5
PSA (Ų)
0.37
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 C20H16N2O5S
MW 396.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.61

Activity Summary

EC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial peptide methionine sulfoxide reductase
CHEMBL2007622
 EC50 4.48 4.48 32775.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial peptide methionine sulfoxide reductase EC50 = 32775.0 nM 4.48 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -

Data from ChEMBL 36 via Core Engine