Compound Detail
CHEMBL104396
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COC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL104396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NICZUYPQENTZJZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
4.25
ALogP
8
HBA
2
HBD
132.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 88.0 | nM | 7.06 | The compound was tested in vitro for ability to inhibit human leukocyte elastase... | 7932532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932532 | 10.1021/jm00045a014 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine