Compound Detail
CHEMBL4744163
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CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=N)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4744163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWDVKGZGYDFGQK-SMAGUSHISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
5.02
ALogP
5
HBA
1
HBD
112.0
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 0.25 | nM | 9.6 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate measu... | 32870008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32870008 | 10.1021/acs.jmedchem.0c00960 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine