Compound Detail
CHEMBL55161
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CSc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL55161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSPDMNZQRRTGKJ-ACBHZAAOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.43
ALogP
5
HBA
2
HBD
95.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 2.3 | nM | 8.64 | 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