Compound Detail
CHEMBL131780
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COC(=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
Basic Information
| ChEMBL ID | CHEMBL131780 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BJBWAJBJZYBYIT-JURCDPSOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
-1.26
ALogP
7
HBA
2
HBD
142.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pancreatic elastase CHEMBL2096984 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pancreatic elastase | Ki | = | 29.0 | nM | 7.54 | Binding affinity for porcine Elastase | 2296031 |
| Chymotrypsin-like elastase family member 1 | Ki | = | 850.0 | nM | 6.07 | Binding affinity against human Elastase | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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