Compound Detail
CHEMBL5079029
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COc1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
Basic Information
| ChEMBL ID | CHEMBL5079029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUFKVTZZRHCRHD-XAWUTYGVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
2.97
ALogP
6
HBA
3
HBD
106.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.58
Ki 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | Ki | = | 350.0 | nM | 6.46 | Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as ... | 34288674 |
| Trypanosoma brucei brucei | EC50 | = | 2600.0 | nM | 5.58 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 34288674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Cruzipain | 3 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma brucei brucei | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma cruzi | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | C2C12 | 1 |
Data from ChEMBL 36 via Core Engine