Compound Detail
CHEMBL4114749
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O=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4114749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXKNILWLBVUKER-PGNJWVLTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
4.81
ALogP
7
HBA
1
HBD
122.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.34 | 5.34 | 4513.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase SHV-1 | IC50 | = | 0.6 | nM | 9.22 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 1.4 | nM | 8.85 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 4513.5 | nM | 5.34 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine