Compound Detail
CHEMBL559238
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Basic Information
| ChEMBL ID | CHEMBL559238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGRUEGXUKKXMFE-SFHVURJKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.9
MW (Da)
2.94
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 50.12 | nM | 7.3 | Inhibition of cathepsin L | 19515558 |
| Cathepsin L2 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of cathepsin L2 | 19515558 |
| Cathepsin S | IC50 | = | 316.23 | nM | 6.5 | Inhibition of cathepsin S | 19515558 |
| Cathepsin K | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of cathepsin K | 19515558 |
| Cathepsin B | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of cathepsin B | 19515558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Procathepsin L | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin L2 | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin S | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin K | 1 |
| 19515558 | 10.1016/j.bmcl.2009.05.071 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine