Compound Detail
CHEMBL205436
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Basic Information
| ChEMBL ID | CHEMBL205436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGAXOXNDFFELKW-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
3.68
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.48 | 4.48 | 33300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 150.0 | nM | 6.82 | Inhibition of mu calpain in porcine erythrocyte | 16412635 |
| Cathepsin B | Ki | = | 33300.0 | nM | 4.48 | Inhibition of cathepsin B from human brain | 16412635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16412635 | 10.1016/j.bmcl.2005.12.068 | Calpain-1 catalytic subunit | 1 |
| 16412635 | 10.1016/j.bmcl.2005.12.068 | Cathepsin B | 1 |
| 16412635 | 10.1016/j.bmcl.2005.12.068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine