Compound Detail
CHEMBL4244085
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CCOC(=O)/C=C/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4244085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTUKYCUOLCOMAX-JIZRHFDASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
3.00
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.25
Ki 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 560.0 | nM | 6.25 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 30037754 |
| Cathepsin B | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Procathepsin L | IC50 | = | 1490.0 | nM | 5.83 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Cathepsin B | IC50 | = | 2250.0 | nM | 5.65 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cysteine protease falcipain-2 | 5 |
| 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 | Procathepsin L | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cathepsin B | 3 |
Data from ChEMBL 36 via Core Engine