Compound Detail
CHEMBL112880
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL112880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQDJSTTYDXNWJG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
4.55
ALogP
8
HBA
2
HBD
125.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 3.8 | nM | 8.42 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine