Compound Detail
CHEMBL3085439
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CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3085439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUWIYANOKPHUQZ-NTZARQNWSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
731.6
MW (Da)
3.59
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.4 | 9.3525 | 0.4 | 4 |
| Neutrophil elastase CHEMBL248 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.4 | nM | 9.4 | Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact | - |
| Neutrophil elastase | Ki | = | 0.4 | nM | 9.4 | Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent bi... | - |
| Neutrophil elastase | Ki | = | 0.4 | nM | 9.4 | Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE... | - |
| Neutrophil elastase | Ki | = | 0.62 | nM | 9.21 | Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo... | 9191965 |
| Neutrophil elastase | IC50 | = | 38.0 | nM | 7.42 | In vitro inhibitory activity against human leukocyte elastase | 1542092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542092 | 10.1021/jm00082a005 | Cricetinae gen. sp. | 3 |
| - | 10.1016/S0960-894X(01)80374-7 | Neutrophil elastase | 3 |
| - | 10.1016/0960-894X(95)00029-S | Neutrophil elastase | 3 |
| 9191965 | 10.1021/jm960819g | Cricetinae gen. sp. | 3 |
| - | 10.1016/0960-894X(95)00028-R | Neutrophil elastase | 2 |
| 1542092 | 10.1021/jm00082a005 | Neutrophil elastase | 1 |
| 9191965 | 10.1021/jm960819g | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine