Compound Detail
CHEMBL39640
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CC1(C)S[C@@H]2/C(=C\C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL39640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXDPGYYFWSWLOJ-QAIPAVEKSA-L |
| Parent Compound | CHEMBL1205005 |
| Active Moiety | CHEMBL1205005 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
0.14
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 13900.0 | nM | 4.86 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase | 2 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase TEM | 1 |
Data from ChEMBL 36 via Core Engine