Compound Detail
CHEMBL5176188
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COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5176188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJXDCLDSCMWOHL-KWJLABMDSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
850.1
MW (Da)
6.49
ALogP
8
HBA
3
HBD
146.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.72
IC50 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 0.28 | nM | 9.55 | Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated... | 35188371 |
| Trypanosoma cruzi | EC50 | = | 19.0 | nM | 7.72 | Antitrypanosomal activity against amastigotes form of Trypanosoma cruzi CA-I/72 ... | 35188371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35188371 | 10.1021/acs.jmedchem.1c02063 | Cruzipain | 1 |
| 35188371 | 10.1021/acs.jmedchem.1c02063 | Trypanosoma cruzi | 1 |
| 35188371 | 10.1021/acs.jmedchem.1c02063 | C2C12 | 1 |
Data from ChEMBL 36 via Core Engine