Compound Detail
CHEMBL5079571
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COc1ccccc1C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5079571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRCIXVITURBMMP-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
2.87
ALogP
6
HBA
2
HBD
93.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | Ki | = | 22.0 | nM | 7.66 | Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as ... | 34288674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine