Compound Detail
CHEMBL477531
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Basic Information
| ChEMBL ID | CHEMBL477531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHSPVUASELRRIQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.80
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant cathepsin B after 10 mins | 17535802 |
| Procathepsin L | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human recombinant cathepsin L after 10 mins | 17535802 |
| Cathepsin S | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human recombinant cathepsin S after 10 mins | 17535802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin B | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Procathepsin L | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin S | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Dipeptidyl peptidase 1 | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Pro-cathepsin H | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Neutrophil elastase | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin G | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Myeloblastin | 1 |
Data from ChEMBL 36 via Core Engine