Compound Detail
CHEMBL350591
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CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL350591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLJDOHHQJSCLFD-CVYBXRIJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
4.09
ALogP
7
HBA
3
HBD
129.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.6 | nM | 8.8 | In vitro inhibition of human Cathepsin K. | 11262083 |
| Cathepsin B | Ki | = | 46.0 | nM | 7.34 | Inhibitory activity tested against human Cathepsin B | 11262083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262083 | 10.1021/jm000320t | Cathepsin K | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine