Compound Detail
CHEMBL203224
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL203224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWYBBMQLUKXECQ-NRSPTQNISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.90
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Cathepsin K CHEMBL3034 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.4 | nM | 8.85 | Inhibition of human cathepsin K | 16509577 |
| Procathepsin L | Ki | = | 4.5 | nM | 8.35 | Inhibition of human cathepsin L | 16509577 |
| Cathepsin S | Ki | = | 92.0 | nM | 7.04 | Inhibition of human cathepsin S | 16509577 |
| Cathepsin K | Ki | = | 430.0 | nM | 6.37 | Inhibition of rat cathepsin K | 16509577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509577 | 10.1021/jm050915u | Cathepsin K | 2 |
| 16509577 | 10.1021/jm050915u | Cathepsin B | 1 |
| 16509577 | 10.1021/jm050915u | Procathepsin L | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin L2 | 1 |
| 16509577 | 10.1021/jm050915u | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine