Compound Detail
CHEMBL5591918
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CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5591918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDUSXNXRYOAZDW-IHPCNDPISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
2.84
ALogP
7
HBA
2
HBD
142.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 3.6 | nM | 8.44 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Cathepsin B | Ki | = | 36.0 | nM | 7.44 | Inhibition of human Cathepsin B 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 | Unchecked | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine