Compound Detail
CHEMBL113171
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COc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL113171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIBOZBAASDGNEK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
4.54
ALogP
7
HBA
2
HBD
115.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 8.5 | nM | 8.07 | Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme | 7932558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932558 | 10.1021/jm00046a015 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine