Compound Detail
CHEMBL116477
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Basic Information
| ChEMBL ID | CHEMBL116477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSLYBTUYFAYWQS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.15
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.3
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 7.3 | 7.3 | 50.0 | 2 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Cathepsin B CHEMBL2323 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Calpain 1 CHEMBL2111357 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | Ki | = | 50.0 | nM | 7.3 | Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | 8230139 |
| Calpain-2 catalytic subunit | Ki | = | 50.0 | nM | 7.3 | Compound was evaluated for the inhibition of Cysteine protease Calpain 2 | 8831774 |
| Calpain-1 catalytic subunit | Ki | = | 350.0 | nM | 6.46 | Inhibition of the cysteine protease human Calpain 1 | 8831774 |
| Cathepsin B | Ki | = | 3000.0 | nM | 5.52 | Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 | 8230139 |
| Cathepsin B | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human cathepsin B | 8831774 |
| Calpain 1 | Ki | = | 15000.0 | nM | 4.82 | Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | 8230139 |
| Rattus norvegicus | IC50 | = | 31000.0 | nM | 4.51 | Inhibitory potency against rat platelet membrane permeability at pH 7.35 | 8230139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230139 | 10.1021/jm00074a031 | Calpain 1 | 1 |
| 8230139 | 10.1021/jm00074a031 | Calpain-2 catalytic subunit | 1 |
| 8230139 | 10.1021/jm00074a031 | Cathepsin B | 1 |
| 8230139 | 10.1021/jm00074a031 | Rattus norvegicus | 1 |
| 8831774 | 10.1021/jm950541c | Calpain-1 catalytic subunit | 1 |
| 8831774 | 10.1021/jm950541c | Calpain-2 catalytic subunit | 1 |
| 8831774 | 10.1021/jm950541c | Cathepsin B | 1 |
| 8831774 | 10.1021/jm950541c | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine