Compound Detail
CHEMBL4242650
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CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4242650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUDXYMNVGDWCBE-FPDIGDQTSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.12
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 5.02 | 4.86 | 9500.0 | 2 |
| Procathepsin L CHEMBL3837 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 4.46 | 4.46 | 34400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 30037754 |
| Procathepsin L | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Rhodesain | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 30282318 |
| Cathepsin B | IC50 | = | 23900.0 | nM | 4.62 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Cysteine protease falcipain-2 | IC50 | = | 34400.0 | nM | 4.46 | Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substra... | 30037754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30037754 | 10.1016/j.bmc.2018.07.015 | Rhodesain | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cysteine protease falcipain-2 | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Procathepsin L | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cathepsin B | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cruzipain | 2 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Rhodesain | 1 |
Data from ChEMBL 36 via Core Engine