Compound Detail
CHEMBL285585
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
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL285585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFXHAUDVMVAJNA-FBLLAGFSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
2.32
ALogP
6
HBA
3
HBD
122.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human cathepsin S | 12467634 |
| Cathepsin K | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human Cathepsin K | 12467634 |
| Procathepsin L | IC50 | = | 166.0 | nM | 6.78 | Inhibition of recombinant human Cathepsin L | 12467634 |
| Cathepsin B | IC50 | = | 27500.0 | nM | 4.56 | Inhibition of recombinant rat Cathepsin B | 12467634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin B | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Procathepsin L | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin K | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin S | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine