Compound Detail
CHEMBL207769
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CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL207769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIUWURDWXWNZCC-PMACEKPBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
4.74
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.61 | 5.61 | 2476.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.55 | 5.55 | 2792.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.5 | nM | 9.3 | Inhibition of humanized rabbit Cathepsin K | 16413777 |
| Osteoclast | IC50 | = | 67.0 | nM | 7.17 | Activity in rabbit osteoclasts by bone resorption assay | 16413777 |
| Cathepsin S | IC50 | = | 278.0 | nM | 6.56 | Inhibition of Cathepsin S | 16413777 |
| Cathepsin B | IC50 | = | 2476.0 | nM | 5.61 | Inhibition of Cathepsin B | 16413777 |
| Procathepsin L | IC50 | = | 2792.0 | nM | 5.55 | Inhibition of Cathepsin L | 16413777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16413777 | 10.1016/j.bmcl.2005.12.071 | Cathepsin B | 1 |
| 16413777 | 10.1016/j.bmcl.2005.12.071 | Procathepsin L | 1 |
| 16413777 | 10.1016/j.bmcl.2005.12.071 | Cathepsin S | 1 |
| 16413777 | 10.1016/j.bmcl.2005.12.071 | Cathepsin K | 1 |
| 16413777 | 10.1016/j.bmcl.2005.12.071 | Osteoclast | 1 |
Data from ChEMBL 36 via Core Engine