Compound Detail
CHEMBL290165
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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S(=O)(=O)C1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL290165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEZXXIFNQPEZCP-AHSLQULLSA-L |
| Parent Compound | CHEMBL1206642 |
| Active Moiety | CHEMBL1206642 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.3
MW (Da)
-1.50
ALogP
7
HBA
2
HBD
155.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00249-S | Escherichia coli | 3 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase | 2 |
| - | 10.1016/0960-894X(95)00249-S | Enterobacter cloacae | 2 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase TEM | 1 |
| - | 10.1016/0960-894X(95)00249-S | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine