Compound Detail
CHEMBL55386
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CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL55386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNNHXYNSQDWXBL-WNMGUVTHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
5.62
ALogP
5
HBA
2
HBD
112.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 3.2 | nM | 8.49 | Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo... | 9191965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191965 | 10.1021/jm960819g | Cricetinae gen. sp. | 3 |
| 9191965 | 10.1021/jm960819g | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine