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Compound Detail

CHEMBL5429713

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Nc1cccc(-c2cc(C(=O)O)nc3c(NS(=O)(=O)c4ccccn4)cccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429713
Phase Preclinical
Structure Type MOL
InChI Key BJHXNAXTSQPPSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
3.38
ALogP
6
HBA
3
HBD
135.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O4S
MW 420.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 250.0 nM 6.6 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