Compound Detail
CHEMBL8111
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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2S(=O)(=O)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL8111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOJBYSMKRTUWHM-HNCPQSOCSA-M |
| Parent Compound | CHEMBL1204649 |
| Active Moiety | CHEMBL1204649 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
370.2
MW (Da)
0.17
ALogP
6
HBA
1
HBD
118.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 8300.0 | nM | 5.08 | The concentration of compound to inhibit beta-lactamase was measured on Escheric... | 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