Compound Detail
CHEMBL253112
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COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL253112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQNSXPJEKWTUPK-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.08
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 1780.0 | nM | 5.75 | Inhibition of human mu-calpain | 18024028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36827952 | 10.1016/j.ejmech.2023.115211 | Leishmania donovani | 2 |
| 18024028 | 10.1016/j.bmcl.2007.10.097 | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine