Compound Detail
CHEMBL5661839
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CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(C)=O)C1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL5661839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUWVDURXQOYQEP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
4.56
ALogP
7
HBA
1
HBD
115.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083237 | 10.1002/cmdc.201500131 | Neutrophil elastase | 1 |
| 26083237 | 10.1002/cmdc.201500131 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine