Compound Detail
CHEMBL4248915
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CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4248915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUBYFYHAUYKPFR-BJICUUOASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.52
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Procathepsin L | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Cruzipain | IC50 | = | 630.0 | nM | 6.2 | Inhibition of Trypanosoma cruzi cruzain | 30037754 |
| Rhodesain | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 30037754 |
| Cysteine protease falcipain-2 | IC50 | = | 1200.0 | nM | 5.92 | 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 | Cruzipain | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine