Compound Detail
CHEMBL514112
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COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL514112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUQWJWOVXNHAAT-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.28
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 5.21 | 5.21 | 6160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 6160.0 | nM | 5.21 | Inhibition of human erythrocytes mu-calpain | 19041242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19041242 | 10.1016/j.bmcl.2008.11.030 | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine