Compound Detail
CHEMBL310855
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Basic Information
| ChEMBL ID | CHEMBL310855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AODZHARIGFCGAC-ISLYRVAYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
4.84
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.08
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 8.4 | nM | 8.08 | Inhibitory activity against human Calpain 1 isolated from erythrocytes | 12773044 |
| Cathepsin B | Ki | = | 99.0 | nM | 7.0 | Inhibition of cathepsin B | 12773044 |
| Calpain-1 catalytic subunit | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human plate... | 12773044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773044 | 10.1021/jm0210717 | Calpain-1 catalytic subunit | 2 |
| 12773044 | 10.1021/jm0210717 | Cathepsin B | 1 |
| 12773044 | 10.1021/jm0210717 | Papain | 1 |
| 12773044 | 10.1021/jm0210717 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine