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Compound Detail

CHEMBL4753298

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CC(=O)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753298
Phase Preclinical
Structure Type MOL
InChI Key XYPUWRGAZUOXMX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.2
MW (Da)
0.95
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13IN4O4S
MW 436.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase VIM-2
CHEMBL5798
 IC50 4.64 4.64 23000.0 1
GIM-1 protein
CHEMBL4105738
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase VIM-2 IC50 = 23000.0 nM 4.64 Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence... 32631568
GIM-1 protein IC50 = 48000.0 nM 4.32 Inhibition of beta lactamase GIM-1 in Pseudomonas aeruginosa in presence of nitr... 32631568

Literature References

PubMed DOI Target Context # Activities
32631568 10.1016/j.bmc.2020.115598 Beta-lactamase VIM-2 2
32631568 10.1016/j.bmc.2020.115598 GIM-1 protein 2
32631568 10.1016/j.bmc.2020.115598 Unchecked 2

Data from ChEMBL 36 via Core Engine