Compound Detail
CHEMBL4584291
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4584291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEOFVKMRRKERDB-MOKQZDJKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
4.94
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.5
Ki 2 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 10.54 | 10.54 | 0.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.5 | 5.41 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 0.029 | nM | 10.54 | Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto... | 31714776 |
| Procathepsin L | Ki | = | 0.6 | nM | 9.22 | Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Ar... | 31714776 |
| Trypanosoma brucei brucei | EC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against blood stage form of Trypanosoma brucei brucei ... | 31714776 |
| Trypanosoma brucei brucei | EC50 | = | 4800.0 | nM | 5.32 | Antitrypanosomal activity against blood stage form of Trypanosoma brucei brucei ... | 31714776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31714776 | 10.1021/acs.jmedchem.9b00908 | Rhodesain | 4 |
| 31714776 | 10.1021/acs.jmedchem.9b00908 | Procathepsin L | 3 |
| 31714776 | 10.1021/acs.jmedchem.9b00908 | Trypanosoma brucei brucei | 2 |
Data from ChEMBL 36 via Core Engine