Compound Detail
CHEMBL68841
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COc1ccc(C(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL68841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDJURUJBFZPVSR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.05
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 6.32 | 6.32 | 480.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 480.0 | nM | 6.32 | In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyze... | 7837235 |
| Neutrophil elastase | Ki | = | 480.0 | nM | 6.32 | Binding affinity against human leukocyte elastase (HLE) enzyme | 7932559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837235 | 10.1021/jm00001a028 | Neutrophil elastase | 1 |
| 7932559 | 10.1021/jm00046a016 | Neutrophil elastase | 1 |
| 7932559 | 10.1021/jm00046a016 | No relevant target | 1 |
| 7932559 | 10.1021/jm00046a016 | Cricetinae gen. sp. | 1 |
Data from ChEMBL 36 via Core Engine