Compound Detail
CHEMBL3617973
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CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3617973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAJWYFPMASPAMM-HXUWFJFHSA-N |
3
Targets
10
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.39
ALogP
5
HBA
0
HBD
105.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.19
Ki 5 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 10.19 | 10.122 | 0.1 | 5 |
| Neutrophil elastase CHEMBL248 | Ki | 10.1 | 10.1 | 0.1 | 3 |
| Neutrophil elastase CHEMBL5156 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 63.0 | % | Homo sapiens |
| F | 63.0 | % | Rattus norvegicus |
| T1/2 | 120.0 | hr | Homo sapiens |
| T1/2 | 8.5 | hr | Homo sapiens |
| T1/2 | 8.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine