Compound Detail
CHEMBL426308
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CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC1(Cc2ccccc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL426308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUBTWRAEDWNWHM-VSMOEHSHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.59
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 1.1 | nM | 8.96 | Inhibition of recombinant human cathepsin K in a fluorescence assay | 16290936 |
| Cathepsin B | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of recombinant human cathepsin B in a fluorescence assay | 16290936 |
| Procathepsin L | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human cathepsin L in a fluorescence assay | 16290936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Cathepsin K | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Cathepsin B | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Pro-cathepsin H | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine