Compound Detail
CHEMBL5661917
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CC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(F)(F)F)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5661917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDHOMJMWKLFTGS-LJQANCHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
6.01
ALogP
3
HBA
0
HBD
71.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 10.62 | 10.62 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 0.024 | nM | 10.62 | 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 | Cytochrome P450 3A4 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine