Compound Detail
CHEMBL4114694
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)C(=O)OCOC(=O)C1/C(=C(/C/C=C/c2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12
Basic Information
| ChEMBL ID | CHEMBL4114694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXZLCZGIXSRHMF-NWNAKHCPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
2.48
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 7.36 | 7.36 | 44.2 | 1 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 6.85 | 6.85 | 141.3 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.08 | 5.08 | 8274.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 44.2 | nM | 7.36 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 141.3 | nM | 6.85 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 8274.8 | nM | 5.08 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine