Compound Detail
CHEMBL479976
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COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL479976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEYVXBPTASBLDW-NSOVKSMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.21
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | Ki | 5.67 | 5.67 | 2150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 2150.0 | nM | 5.67 | Inhibition of pig erythrocyte mu-calpain by fluorometric assay | 18636690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18636690 | 10.1021/jm800182c | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine