Compound Detail
CHEMBL5573840
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Basic Information
| ChEMBL ID | CHEMBL5573840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXCXONRLKKHITM-YADHBBJMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
2.27
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 10.8 | 10.605 | 0.0 | 2 |
| Procathepsin L CHEMBL3837 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 0.016 | nM | 10.8 | Binding affinity to recombinant Cathepsin S (unknown origin) expressed in Escher... | 38894911 |
| Cathepsin S | Ki | = | 0.039 | nM | 10.41 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Procathepsin L | Ki | = | 17.0 | nM | 7.77 | Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
| Cathepsin B | Ki | = | 64.0 | nM | 7.19 | 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 | 2 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Unchecked | 2 |
| 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