Compound Detail
CHEMBL436383
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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(=O)OC)C(C)C
Basic Information
| ChEMBL ID | CHEMBL436383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMBCPECAZNCURR-XSWJXKHESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
-1.18
ALogP
9
HBA
3
HBD
177.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Chymotrypsin-like elastase family member 1 CHEMBL3000 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Pancreatic elastase CHEMBL2096984 | Ki | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 200.0 | nM | 6.7 | Tested for rate of substrate hydrolysis in the presence of human neutrophil elas... | 9871629 |
| Chymotrypsin-like elastase family member 1 | Ki | = | 200.0 | nM | 6.7 | Binding affinity against human Elastase | 2296031 |
| Pancreatic elastase | Ki | = | 680.0 | nM | 6.17 | Binding affinity for porcine Elastase | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871629 | 10.1016/s0960-894x(97)10184-6 | 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