Compound Detail
CHEMBL226664
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O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
Basic Information
| ChEMBL ID | CHEMBL226664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYLBFGSFUXMEGS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
6.01
ALogP
7
HBA
3
HBD
135.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 4.7 | 4.55 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay condition... | 17447748 |
| Beta-lactamase | IC50 | = | 40000.0 | nM | 4.4 | Aggregate based-inhibition of Escherichia coli AmpC beta lactamase using stringe... | 17447748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17447748 | 10.1021/jm061317y | Beta-lactamase | 2 |
Data from ChEMBL 36 via Core Engine