Compound Detail
CHEMBL417935
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CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
Basic Information
| ChEMBL ID | CHEMBL417935 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NXGZZULJXIPNGC-BZSNNMDCSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.06
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.89 | 8.81 | 1.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo... | 9191965 |
| Neutrophil elastase | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo... | 9191965 |
| Neutrophil elastase | Ki | = | 1.5 | nM | 8.82 | Binding affinity for human leukocyte elastase | 9379436 |
| Neutrophil elastase | Ki | = | 2.3 | nM | 8.64 | In vitro inhibitory activity against human leukocyte elastase was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191965 | 10.1021/jm960819g | Cricetinae gen. sp. | 4 |
| 9191965 | 10.1021/jm960819g | Neutrophil elastase | 2 |
| 9379436 | 10.1021/jm970250z | Neutrophil elastase | 1 |
| 9379436 | 10.1021/jm970250z | Cricetinae gen. sp. | 1 |
| - | 10.1016/S0960-894X(00)80066-9 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine