Compound Detail
CHEMBL131639
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CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
Basic Information
| ChEMBL ID | CHEMBL131639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBXPKBVKBJPJNW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
5.74
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2323 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | Ki | = | 100.0 | nM | 7.0 | Inhibition of bovine cathepsin B | 8831774 |
| Calpain-2 catalytic subunit | Ki | = | 120.0 | nM | 6.92 | Compound was evaluated for the inhibition of Cysteine protease Calpain 2 | 8831774 |
| Calpain-1 catalytic subunit | Ki | = | 270.0 | nM | 6.57 | Inhibition of the cysteine protease human Calpain 1 | 8831774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine