Compound Detail
CHEMBL108622
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COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)Oc3ccccc3)C(C)C)C(C)C)nc2c1
Basic Information
| ChEMBL ID | CHEMBL108622 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XINGHNVHERQRII-HVCNVCAESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
3.74
ALogP
9
HBA
2
HBD
157.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.19 | 9.19 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.64 | nM | 9.19 | Binding affinity for human leukocyte elastase | 9379436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379436 | 10.1021/jm970250z | Neutrophil elastase | 1 |
| 9379436 | 10.1021/jm970250z | Cricetinae gen. sp. | 1 |
Data from ChEMBL 36 via Core Engine