Compound Detail
CHEMBL314442
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CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL314442 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ALMQDMPRSWZSDO-ULQDDVLXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
1.83
ALogP
4
HBA
4
HBD
124.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | Ki | = | 1.0 | nM | 9.0 | Equilibrium dissociation constant for the inhibition of human cathepsin B was de... | - |
| Calpain-1 catalytic subunit | Ki | = | 3.4 | nM | 8.47 | Equilibrium dissociation constant for the inhibition of human Mu-calpain was det... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10004-X | Cathepsin B | 1 |
| - | 10.1016/S0960-894X(97)10004-X | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine