Compound Detail
CHEMBL261259
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CCCC12CN(C(=O)c3ccc(OC)cc3)CC(C)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O
Basic Information
| ChEMBL ID | CHEMBL261259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJORMCDAWCBWEW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.68
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.42 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of beta-lactamase AmpC | 18333608 |
| Unchecked | IC50 | = | 95000.0 | nM | 4.02 | Inhibition of beta-lactamase AmpC in presence of 0.1% Triton X-100 | 18333608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18333608 | 10.1021/jm701500e | Unchecked | 6 |
| 18333608 | 10.1021/jm701500e | Cruzipain | 2 |
Data from ChEMBL 36 via Core Engine