Compound Detail
CHEMBL130271
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COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
Basic Information
| ChEMBL ID | CHEMBL130271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLEKDCYUGXACTA-WSMBLCCSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
0.21
ALogP
7
HBA
3
HBD
151.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.15 | 7.68 | 7.0 | 3 |
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Pancreatic elastase CHEMBL2096984 | Ki | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 7.0 | nM | 8.15 | Binding affinity against human Elastase for more active diasteriomer | 2296031 |
| Neutrophil elastase | Ki | = | 14.0 | nM | 7.85 | Compound was evaluated In vitro for inhibition of human neutrophil elastase | - |
| Chymotrypsin-like elastase family member 1 | Ki | = | 14.0 | nM | 7.85 | Binding affinity against human Elastase | 2296031 |
| Pancreatic elastase | Ki | = | 33.0 | nM | 7.48 | Binding affinity for porcine Elastase | 2296031 |
| Neutrophil elastase | Ki | = | 92.0 | nM | 7.04 | 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 |
Data from ChEMBL 36 via Core Engine