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Compound Detail

CHEMBL5409555

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CC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409555
Phase Preclinical
Structure Type MOL
InChI Key WHHNOICWPZIYKI-GEMLJDPKSA-M
Parent Compound CHEMBL5499068
Active Moiety CHEMBL5499068
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
-1.36
ALogP
5
HBA
2
HBD
130.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10N3NaO6S
MW 299.24
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.17

Activity Summary

IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 7.56 4.0 2
Beta-lactamase
CHEMBL5031
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of Pseudomonas aeruginosa KPC2 35988449
Beta-lactamase IC50 = 14.0 nM 7.85 Inhibition of Pseudomonas aeruginosa AmpC 35988449
Unchecked IC50 = 190.0 nM 6.72 Inhibition of Pseudomonas aeruginosa OXA-24 35988449

Literature References

PubMed DOI Target Context # Activities
35988449 10.1016/j.ejmech.2022.114677 Unchecked 2
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase 1

Data from ChEMBL 36 via Core Engine