Compound Detail
CHEMBL48837
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CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)C=O)cc1
Basic Information
| ChEMBL ID | CHEMBL48837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKVDCMWRUAUIIV-NSOVKSMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
4.20
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Cathepsin B CHEMBL2323 | Ki | 6.67 | 6.67 | 214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 0.6 | nM | 9.22 | Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z... | 10937745 |
| Cathepsin B | Ki | = | 214.0 | nM | 6.67 | Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z... | 10937745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937745 | 10.1016/s0960-894x(00)00340-1 | Procathepsin L | 1 |
| 10937745 | 10.1016/s0960-894x(00)00340-1 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine