Compound Detail
CHEMBL117888
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Basic Information
| ChEMBL ID | CHEMBL117888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXADZLOTFPFSML-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.49
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.36
IC50 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 7.36 | 7.36 | 44.0 | 2 |
| Calpain 1 CHEMBL2111357 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | Ki | = | 44.0 | nM | 7.36 | Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | 8230139 |
| Calpain-2 catalytic subunit | Ki | = | 44.0 | nM | 7.36 | Compound was evaluated for the inhibition of Cysteine protease Calpain 2 | 8831774 |
| Calpain 1 | Ki | = | 680.0 | nM | 6.17 | Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | 8230139 |
| Calpain-1 catalytic subunit | Ki | = | 680.0 | nM | 6.17 | Inhibition of the cysteine protease human Calpain 1 | 8831774 |
| Rattus norvegicus | IC50 | = | 66000.0 | nM | 4.18 | 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 |
| 8831774 | 10.1021/jm950541c | Calpain-1 catalytic subunit | 1 |
| 8831774 | 10.1021/jm950541c | Calpain-2 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine