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Compound Detail

CHEMBL9306

LITHIUM CLAVULANATE
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O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Li+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9306
Name LITHIUM CLAVULANATE
Phase Preclinical
Structure Type MOL
InChI Key JMRXTGCDVQLAFM-JSYANWSFSA-M
Parent Compound CHEMBL777
Active Moiety CHEMBL777
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

199.2
MW (Da)
-1.10
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8LiNO5
MW 205.09
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 2.19

Activity Summary

IC50 1 meas. best 7.17
Kd 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PER-2 beta-lactamase
CHEMBL5303
 IC50 7.17 7.17 68.0 1
Beta-lactamase
CHEMBL2725
 Kd 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PER-2 beta-lactamase IC50 = 68.0 nM 7.17 Inhibition of Citrobacter freundii PER2 beta lactamase 17438050
Beta-lactamase Kd = 400.0 nM 6.4 Kd for TEM-1 beta-lactamase -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00162-M Beta-lactamase 2
- 10.1016/0960-894X(95)00162-M No relevant target 1
17438050 10.1128/aac.01395-06 PER-2 beta-lactamase 1

Data from ChEMBL 36 via Core Engine