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Compound Detail

CHEMBL5483057

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NS(=O)(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5483057
Phase Preclinical
Structure Type MOL
InChI Key NLEITSYRXIIDFH-CNZKWPKMSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
-1.76
ALogP
6
HBA
2
HBD
147.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H11N3O7S2
MW 301.30
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbapenem-hydrolyzing beta-lactamase KPC
CHEMBL6132
 IC50 7.36 7.36 44.0 1
Unchecked
CHEMBL612545
 IC50 6.94 6.895 116.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbapenem-hydrolyzing beta-lactamase KPC IC50 = 44.0 nM 7.36 Inhibition of Klebsiella pneumoniae beta-lactamase KPC-2 using nitrocefin as sub... 35988449
Unchecked IC50 = 116.0 nM 6.94 Inhibition of Klebsiella pneumoniae beta-lactamase CMY-2 using nitrocefin as sub... 35988449
Unchecked IC50 = 140.0 nM 6.85 Inhibition of Escherichia coli beta-lactamase CTX-M-15 using nitrocefin as subst... 35988449

Literature References

PubMed DOI Target Context # Activities
35988449 10.1016/j.ejmech.2022.114677 Unchecked 2
35988449 10.1016/j.ejmech.2022.114677 Carbapenem-hydrolyzing beta-lactamase KPC 1

Data from ChEMBL 36 via Core Engine