Compound Detail
CHEMBL4247707
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CCOC(=O)/C=C/C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4247707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSMGEPBRPIEQKD-ULYWAXSHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
2.45
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Rhodesain | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 30037754 |
| Cruzipain | IC50 | = | 330.0 | nM | 6.48 | Inhibition of Trypanosoma cruzi cruzain | 30037754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cruzipain | 4 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Rhodesain | 4 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cysteine protease falcipain-2 | 4 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Procathepsin L | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cathepsin B | 3 |
Data from ChEMBL 36 via Core Engine