Compound Detail
CHEMBL293809
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CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL293809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGPYJEFIYYPEEE-OTKIHZFJSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
687.1
MW (Da)
3.48
ALogP
7
HBA
3
HBD
158.8
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 9.7
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.7 | 9.205 | 0.2 | 4 |
| Unchecked CHEMBL612545 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.2 | nM | 9.7 | Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pr... | 26358162 |
| Unchecked | Ki | = | 0.5 | nM | 9.3 | Binding affinity against Elastase. | 10669559 |
| Neutrophil elastase | Ki | = | 0.5 | nM | 9.3 | Binding affinity for purified Human neutrophil elastase was determined in vitro. | 7830264 |
| Neutrophil elastase | Ki | = | 0.5 | nM | 9.3 | Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo... | 9191965 |
| Neutrophil elastase | Ki | = | 3.0 | nM | 8.52 | In vitro inhibition of human neutrophil elastase | 7799404 |
| Neutrophil elastase | IC50 | = | 34.0 | nM | 7.47 | Inhibitory concentration against Human Leukocyte Elastase from human sputum | 9191969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191969 | 10.1021/jm960772z | Neutrophil elastase | 6 |
| 7799404 | 10.1021/jm00052a013 | Neutrophil elastase | 1 |
| 10669559 | 10.1021/jm990412m | Unchecked | 1 |
| 9191969 | 10.1021/jm960772z | Rattus norvegicus | 1 |
| 7830264 | 10.1021/jm00002a003 | Neutrophil elastase | 1 |
| 7830264 | 10.1021/jm00002a003 | Cricetinae gen. sp. | 1 |
| 9191965 | 10.1021/jm960819g | Neutrophil elastase | 1 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine