Compound Detail
CHEMBL1288525
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CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1288525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUKNWGIRWRHHPH-KCHLEUMXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
5.82
ALogP
4
HBA
3
HBD
108.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cathepsin F CHEMBL2517 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.37 | 6.37 | 426.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Trypanosoma cruzi Cruzipain | 21041084 |
| Cathepsin B | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human Cat B in HepG2 cells | 21041084 |
| Cathepsin F | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human Cat F expressed in rabbit HIG82 cells | 21041084 |
| Procathepsin L | IC50 | = | 426.0 | nM | 6.37 | Inhibition of human Cat L | 21041084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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