Compound Detail
CHEMBL4249696
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CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4249696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRFCJBAMIBGKTB-WYCPQIHASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.25
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.75 | 4.75 | 17740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 30037754 |
| Cathepsin B | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Procathepsin L | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Cruzipain | IC50 | = | 340.0 | nM | 6.47 | Inhibition of Trypanosoma cruzi cruzain | 30037754 |
| Plasmodium falciparum | IC50 | = | 17740.0 | nM | 4.75 | Antimalarial activity against erythrocytic stage of synchronized Plasmodium falc... | 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 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | HepG2 | 1 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Leishmania donovani | 1 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Trypanosoma cruzi | 1 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Trypanosoma brucei rhodesiense | 1 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine