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Compound Detail

CHEMBL5416932

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O=C(O)c1ccc2c(Cl)c(Cl)cc(NS(=O)(=O)c3ccccn3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416932
Phase Preclinical
Structure Type MOL
InChI Key NZFAMJPOAOSCJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.2
MW (Da)
3.44
ALogP
5
HBA
2
HBD
109.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9Cl2N3O4S
MW 398.23
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 520.0 nM 6.28 Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... 37585683

Literature References

PubMed DOI Target Context # Activities
37585683 10.1021/acs.jmedchem.3c00171 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine