Compound Detail
CHEMBL5566228
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5566228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFHSSOHMKVQRGY-AABGKKOBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
2.66
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.71 | 5.71 | 1951.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 2.4 | nM | 8.62 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Cathepsin B | Ki | = | 157.0 | nM | 6.8 | Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
| Procathepsin L | Ki | = | 1951.0 | nM | 5.71 | Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin S | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin B | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Procathepsin L | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine