Compound Detail
CHEMBL2370490
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CCC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2370490 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XKSLGEKDOUFYHP-FKBYEOEOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.30
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.75
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain 1 CHEMBL2111357 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Cathepsin B CHEMBL2323 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain 1 | Ki | = | 1800.0 | nM | 5.75 | Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | 8230139 |
| Calpain-2 catalytic subunit | Ki | = | 2600.0 | nM | 5.58 | Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | 8230139 |
| Cathepsin B | Ki | = | 22000.0 | nM | 4.66 | Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 | 8230139 |
| Rattus norvegicus | IC50 | = | 40000.0 | nM | 4.4 | 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 |
Data from ChEMBL 36 via Core Engine