Compound Detail
CHEMBL1288523
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CC(C)(F)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)Cc1ccc(C#N)cc1F
Basic Information
| ChEMBL ID | CHEMBL1288523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGJONKKMBWPLQS-WIRXVTQYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
632.7
MW (Da)
5.72
ALogP
6
HBA
2
HBD
122.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 9.0 | 8.9867 | 1.0 | 3 |
| Cathepsin F CHEMBL2517 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Procathepsin L CHEMBL3837 | IC50 | 7.31 | 7.31 | 49.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Trypanosoma cruzi Cruzipain | 21041084 |
| Cruzipain | IC50 | = | 1.0 | nM | 9.0 | Reversible inhibition of Trypanosoma cruzi cruzipain | 31361135 |
| Cruzipain | IC50 | = | 1.1 | nM | 8.96 | Inhibition of recombinant Trypanosoma cruzi Cruzipain (104 to 212 residues) expr... | 34419821 |
| Cathepsin F | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human Cat F expressed in rabbit HIG82 cells | 21041084 |
| Cathepsin B | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human Cat B in HepG2 cells | 21041084 |
| Cathepsin B | IC50 | = | 9.0 | nM | 8.05 | Reversible inhibition of human cathepsin B | 31361135 |
| Procathepsin L | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human Cat L | 21041084 |
| Procathepsin L | IC50 | = | 49.0 | nM | 7.31 | Reversible inhibition of human cathepsin L | 31361135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31361135 | 10.1021/acs.jmedchem.9b00683 | 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 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Cruzipain | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Procathepsin L | 1 |
| 31361135 | 10.1021/acs.jmedchem.9b00683 | Cathepsin B | 1 |
| 34419821 | 10.1016/j.bmc.2021.116365 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine