Compound Detail
CHEMBL399361
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(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL399361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLEYFYXOCVQUBI-MYKRZTLLSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
5.62
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cathepsin F CHEMBL2517 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Cathepsin S CHEMBL2954 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.17 | 7.05 | 67.0 | 2 |
| Cathepsin B CHEMBL4072 | IC50 | 6.79 | 6.405 | 163.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Trypanosoma cruzi Cruzipain | 21041084 |
| Cathepsin F | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human Cat F expressed in rabbit HIG82 cells | 21041084 |
| Cathepsin K | IC50 | = | 0.6 | nM | 9.22 | Inhibition of humanized rabbit cathepsin K | 17544269 |
| Cathepsin K | IC50 | = | 0.6 | nM | 9.22 | Inhibition of humanized rabbit cathepsin K | 18226527 |
| Cathepsin S | IC50 | = | 38.0 | nM | 7.42 | Inhibition of cathepsin S | 18226527 |
| Procathepsin L | IC50 | = | 67.0 | nM | 7.17 | Inhibition of cathepsin L | 18226527 |
| Procathepsin L | IC50 | = | 117.0 | nM | 6.93 | Inhibition of human Cat L | 21041084 |
| Cathepsin B | IC50 | = | 163.0 | nM | 6.79 | Inhibition of human Cat B in HepG2 cells | 21041084 |
| Cathepsin B | IC50 | = | 953.0 | nM | 6.02 | Inhibition of cathepsin B | 18226527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Cathepsin K | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin K | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin B | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Procathepsin L | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin S | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cruzipain | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cathepsin B | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cathepsin F | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine