Compound Detail
CHEMBL4238922
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O=C(O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4238922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AENNRFYPZVXPDO-ZMFFDRTOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.64
ALogP
5
HBA
4
HBD
125.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate | 30037754 |
| Cysteine protease falcipain-2 | IC50 | = | 75000.0 | nM | 4.12 | 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 | Cysteine protease falcipain-2 | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Procathepsin L | 3 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cruzipain | 2 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Rhodesain | 2 |
| 30037754 | 10.1016/j.bmc.2018.07.015 | Cathepsin B | 2 |
Data from ChEMBL 36 via Core Engine