Compound Detail
CHEMBL432433
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CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL432433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JELYROMAIZVIQA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
5.02
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL2323 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | Ki | = | 31000.0 | nM | 4.51 | Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 | 8230139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230139 | 10.1021/jm00074a031 | Calpain 1 | 1 |
| 8230139 | 10.1021/jm00074a031 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine