Compound Detail
CHEMBL5086024
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5086024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAEQRDGQBTXBCA-ONTIZHBOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
1.72
ALogP
4
HBA
4
HBD
120.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.16
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 6.16 | 6.16 | 690.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 690.0 | nM | 6.16 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| Unchecked | IC50 | = | 3830.0 | nM | 5.42 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 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