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Compound Detail

CHEMBL4749633

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NS(=O)(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749633
Phase Preclinical
Structure Type MOL
InChI Key VDTCVEJBFWCPMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
1.49
ALogP
5
HBA
2
HBD
132.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3O5S
MW 321.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.30

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 860.0 nM 6.07 Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using imip... 33479632

Literature References

PubMed DOI Target Context # Activities
33479632 10.1039/c9md00455f Unchecked 6

Data from ChEMBL 36 via Core Engine