Compound Detail
CHEMBL108783
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CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL108783 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MRIBOSDZTNAJSS-HVCNVCAESA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.09
ALogP
7
HBA
2
HBD
130.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.52 | 8.482 | 3.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 3.0 | nM | 8.52 | Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic su... | 7562931 |
| Neutrophil elastase | Ki | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed h... | 7837243 |
| Neutrophil elastase | Ki | = | 3.0 | nM | 8.52 | Inhibition of human neutrophil elastase | 18053726 |
| Neutrophil elastase | Ki | = | 3.0 | nM | 8.52 | Inhibition of human neutrophil elastase | 21413808 |
| Neutrophil elastase | Ki | = | 4.7 | nM | 8.33 | Binding affinity for human leukocyte elastase | 9379436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562931 | 10.1021/jm00020a011 | Neutrophil elastase | 1 |
| 9379436 | 10.1021/jm970250z | Neutrophil elastase | 1 |
| 9379436 | 10.1021/jm970250z | Cricetinae gen. sp. | 1 |
| 7837243 | 10.1021/jm00001a013 | Neutrophil elastase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Neutrophil elastase | 1 |
| 21413808 | 10.1021/jm1013693 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine