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Compound Detail

CHEMBL5417195

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COC(=O)c1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417195
Phase Preclinical
Structure Type MOL
InChI Key USOJPABECAQUJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.84
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F3N2O4S
MW 410.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 750.0 nM 6.12 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