Compound Detail
CHEMBL326695
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COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)C(F)(F)C(=O)NCc2ccccn2)C(C)C)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL326695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGABYRSQCBAGSJ-GVAUOCQISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
2.50
ALogP
7
HBA
3
HBD
146.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 58.0 | nM | 7.24 | 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