Compound Detail
CHEMBL5086209
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O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5086209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRZUDKUPGHPTQA-XWKMXUBUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
3.74
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.51
IC50 1 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2060.0 | nM | 5.69 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
| Enterovirus A71 | EC50 | = | 3100.0 | nM | 5.51 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Unchecked | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Enterovirus A71 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | RD | 1 |
Data from ChEMBL 36 via Core Engine