Compound Detail
CHEMBL130128
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CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL130128 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WGJCUKQNQHAXLF-GMOBBJLQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
-0.36
ALogP
5
HBA
3
HBD
124.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic elastase CHEMBL2096984 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 6.6 | 5.61 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic elastase | Ki | = | 150.0 | nM | 6.82 | Binding affinity for porcine Elastase | 2296031 |
| Chymotrypsin-like elastase family member 1 | Ki | = | 250.0 | nM | 6.6 | Binding affinity against human Elastase | 2296031 |
| Chymotrypsin-like elastase family member 1 | Ki | = | 24000.0 | nM | 4.62 | Binding affinity against human Elastase | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296031 | 10.1021/jm00163a063 | Chymotrypsin-like elastase family member 1 | 2 |
| 2296031 | 10.1021/jm00163a063 | Pancreatic elastase | 1 |
| 2296031 | 10.1021/jm00163a063 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine