Compound Detail
CHEMBL4106976
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[N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4106976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQJRHYHETOWZLM-HSDDFOLNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
1.57
ALogP
7
HBA
0
HBD
130.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 6.52 | 6.52 | 304.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 2.4 | nM | 8.62 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 4.2 | nM | 8.38 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 304.6 | nM | 6.52 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine