Compound Detail
CHEMBL5089591
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Cc1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
Basic Information
| ChEMBL ID | CHEMBL5089591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFWZVGXIRYNTPC-XAWUTYGVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.27
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
Ki 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | Ki | = | 103.0 | nM | 6.99 | Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as ... | 34288674 |
| Trypanosoma brucei brucei | EC50 | = | 500.0 | nM | 6.3 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 34288674 |
| Trypanosoma cruzi | EC50 | = | 5700.0 | nM | 5.24 | Antitrypanosomal activity against Trypanosoma cruzi infected in mouse C2C12 cell... | 34288674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Cruzipain | 4 |
| 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