Compound Detail
CHEMBL3142937
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CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL3142937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUCFYUDEZMWIKG-SDHOMARFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
3.54
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Calpain 1 CHEMBL2111357 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | Ki | = | 90.0 | nM | 7.05 | Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | 8230139 |
| Calpain 1 | Ki | = | 1300.0 | nM | 5.89 | Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | 8230139 |
| Rattus norvegicus | IC50 | = | 78000.0 | nM | 4.11 | 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine