Compound Detail
CHEMBL1288531
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CC(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)Cc1ccc(C#N)cc1F
Basic Information
| ChEMBL ID | CHEMBL1288531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDFSITIHQOZSIN-ZXRKZBAXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
5.35
ALogP
5
HBA
3
HBD
131.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 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 K CHEMBL268 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin F CHEMBL2517 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.39 | 6.39 | 408.0 | 1 |
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 K | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human Cat K expressed in Ramos cells | 21041084 |
| Cathepsin F | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human Cat F expressed in rabbit HIG82 cells | 21041084 |
| Cathepsin B | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human Cat B in HepG2 cells | 21041084 |
| Cathepsin L2 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human Cat V | 21041084 |
| Procathepsin L | IC50 | = | 98.0 | nM | 7.01 | Inhibition of human Cat L | 21041084 |
| Cathepsin S | IC50 | = | 408.0 | nM | 6.39 | Inhibition of human Cat S expressed in Ramos cells | 21041084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Unchecked | 2 |
| 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 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cathepsin S | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cathepsin K | 1 |
| 21041084 | 10.1016/j.bmcl.2010.10.015 | Cathepsin L2 | 1 |
Data from ChEMBL 36 via Core Engine