Compound Detail
CHEMBL432539
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COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL432539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCEPNHFTWNNNQN-JCVJZEPNSA-N |
| Parent Compound | CHEMBL110443 |
| Active Moiety | CHEMBL110443 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
3.58
ALogP
6
HBA
3
HBD
116.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.46 | 9.46 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.35 | nM | 9.46 | In vitro inhibitory activity against human leukocyte elastase was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80066-9 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine