Compound Detail
CHEMBL437694
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CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL437694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEQBMHWVACZUNK-SFTDATJTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.32
ALogP
4
HBA
2
HBD
64.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.28 | 6.28 | 524.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.2 | nM | 9.7 | Inhibition of humanized rabbit Cathepsin K | 16413777 |
| Osteoclast | IC50 | = | 50.0 | nM | 7.3 | Activity in rabbit osteoclasts by bone resorption assay | 16413777 |
| Cathepsin S | IC50 | = | 153.0 | nM | 6.82 | Inhibition of Cathepsin S | 16413777 |
| Procathepsin L | IC50 | = | 524.0 | nM | 6.28 | Inhibition of Cathepsin L | 16413777 |
| Cathepsin B | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Cathepsin B | 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