Compound Detail
CHEMBL339870
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CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL339870 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KRPOBUBNNHJTKL-OVFSYLBISA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
641.7
MW (Da)
2.34
ALogP
7
HBA
3
HBD
145.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.2 | 7.72 | 6.3 | 3 |
| Pancreatic elastase CHEMBL2096984 | 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 | = | 6.3 | nM | 8.2 | Binding affinity against human Elastase for more active diasteriomer | 2296031 |
| Neutrophil elastase | Ki | = | 10.0 | nM | 8.0 | Compound was evaluated In vitro for inhibition of human neutrophil elastase | - |
| Pancreatic elastase | Ki | = | 88.0 | nM | 7.06 | Binding affinity for porcine Elastase | 2296031 |
| Neutrophil elastase | Ki | = | 110.0 | nM | 6.96 | Binding affinity against human Elastase for less active diasteriomer | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296031 | 10.1021/jm00163a063 | Neutrophil elastase | 2 |
| - | 10.1016/S0960-894X(00)80220-6 | Neutrophil elastase | 1 |
| 2296031 | 10.1021/jm00163a063 | Pancreatic elastase | 1 |
| 2296031 | 10.1021/jm00163a063 | Chymotrypsin-like elastase family member 1 | 1 |
| 2296031 | 10.1021/jm00163a063 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine