Compound Detail
CHEMBL336171
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CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL336171 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OSOFHOJXMMUQCJ-CAMMJAKZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
2.07
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 1.0 | nM | 9.0 | Compound was evaluated In vitro for inhibition of human neutrophil elastase | - |
| Chymotrypsin-like elastase family member 1 | Ki | = | 1.0 | nM | 9.0 | Binding affinity against human Elastase | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80220-6 | Neutrophil elastase | 1 |
| 2296031 | 10.1021/jm00163a063 | Chymotrypsin-like elastase family member 1 | 1 |
Data from ChEMBL 36 via Core Engine