Compound Detail
CHEMBL4114763
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O=C(O)/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4114763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXPJIXCYUFODBL-WWTCDDSASA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
3.13
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 6.37 | 5.355 | 426.1 | 2 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 6.21 | 5.62 | 624.3 | 2 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.22 | 5.075 | 6024.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 426.1 | nM | 6.37 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 624.3 | nM | 6.21 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 6024.8 | nM | 5.22 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 9317.9 | nM | 5.03 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 11749.8 | nM | 4.93 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 45684.4 | nM | 4.34 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine