Compound Detail
CHEMBL14121
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COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL14121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXJSJCIHKJGWCS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
2.85
ALogP
8
HBA
2
HBD
132.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.24 | 8.24 | 5.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 5.7 | nM | 8.24 | Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... | 8676347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676347 | 10.1021/jm950684z | No relevant target | 2 |
| 8676347 | 10.1021/jm950684z | Neutrophil elastase | 1 |
| 17574307 | 10.1016/j.ejmech.2007.04.009 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine