Compound Detail
CHEMBL150384
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CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL150384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPYAPLHRDYSTFA-MTOXIIMISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
762.7
MW (Da)
4.81
ALogP
6
HBA
3
HBD
141.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 4.0 | nM | 8.4 | The compound was tested for its potency to inhibit human neutrophil elastase act... | - |
| Chymotrypsinogen A | Ki | = | 1200.0 | nM | 5.92 | The compound was tested for its potency to inhibit alpha-Chymotrypsin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81220-8 | Neutrophil elastase | 1 |
| - | 10.1016/S0960-894X(01)81220-8 | Cathepsin G | 1 |
| - | 10.1016/S0960-894X(01)81220-8 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine