Compound Detail
CHEMBL206912
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
CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL206912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATHIBBJHLIDXBN-SFTDATJTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.00
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.16 | 5.16 | 6984.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of humanized rabbit Cathepsin K | 16413777 |
| Osteoclast | IC50 | = | 53.0 | nM | 7.28 | Activity in rabbit osteoclasts by bone resorption assay | 16413777 |
| Cathepsin S | IC50 | = | 265.0 | nM | 6.58 | Inhibition of Cathepsin S | 16413777 |
| Procathepsin L | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of Cathepsin L | 16413777 |
| Cathepsin B | IC50 | = | 6984.0 | nM | 5.16 | 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