Compound Detail
CHEMBL117801
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Basic Information
| ChEMBL ID | CHEMBL117801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQQXZFGMNDTHMS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.18
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.92
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cathepsin B CHEMBL2323 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Calpain 1 CHEMBL2111357 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | Ki | = | 1200.0 | nM | 5.92 | Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | 8230139 |
| Rattus norvegicus | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory potency against rat platelet membrane permeability at pH 7.35 | 8230139 |
| Cathepsin B | Ki | = | 23000.0 | nM | 4.64 | Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 | 8230139 |
| Calpain 1 | Ki | = | 40000.0 | nM | 4.4 | Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | 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