Compound Detail
CHEMBL1807696
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C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL1807696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRICMNUNFOJQLQ-QHAWAJNXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
3.06
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fl... | 21733692 |
| Procathepsin L | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluor... | 21733692 |
| Cathepsin K | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant cathepsin K using z-LR-AFC as substrate by fluor... | 21733692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21733692 | 10.1016/j.bmcl.2011.06.045 | Cathepsin S | 1 |
| 21733692 | 10.1016/j.bmcl.2011.06.045 | Cathepsin K | 1 |
| 21733692 | 10.1016/j.bmcl.2011.06.045 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine