Compound Detail
CHEMBL4115687
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CC(C)(C)C(=O)OCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
Basic Information
| ChEMBL ID | CHEMBL4115687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQZUNXLRBIFXDD-GXSNISDASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
2.59
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 7.57 | 7.57 | 27.1 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 4.72 | 4.72 | 18954.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase SHV-1 | IC50 | = | 13.9 | nM | 7.86 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 27.1 | nM | 7.57 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 18954.3 | nM | 4.72 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine