Compound Detail
CHEMBL268860
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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL268860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKGQDGIAMZYGNZ-VTCZREISSA-M |
| Parent Compound | CHEMBL1206389 |
| Active Moiety | CHEMBL1206389 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
0.57
ALogP
6
HBA
1
HBD
118.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 5.2 | 5.185 | 6250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 6250.0 | nM | 5.2 | The concentration of compound to inhibit beta-lactamase was measured on Enteroba... | 7699694 |
| Beta-lactamase | IC50 | = | 6800.0 | nM | 5.17 | The concentration of compound to inhibit beta-lactamase was measured on Enteroba... | 7699694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699694 | 10.1021/jm00006a022 | Beta-lactamase | 2 |
| 7699694 | 10.1021/jm00006a022 | Beta-lactamase TEM | 1 |
Data from ChEMBL 36 via Core Engine