Compound Detail
CHEMBL1627394
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COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCc3ccccc3)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1627394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAVOKPPRKZTUNS-MASCHLQQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
6.14
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against beta-lactamase | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 3 |
| 11931626 | 10.1021/jm010533y | Chymotrypsin-C | 1 |
| 11931626 | 10.1021/jm010533y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine