Compound Detail
CHEMBL478401
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL478401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKMYXNKXJWIHOA-ACRUOGEOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
1.73
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 31.0 | nM | 7.51 | Antiviral activity against Human enterovirus 71 in human rhabdomyosarcoma cells ... | 18583140 |
| Replicase polyprotein 1ab | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SARS-CoV-2 main protease | 37561993 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... | 34118724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34118724 | 10.1016/j.ejmech.2021.113584 | SARS-CoV-2 | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 18583140 | 10.1016/j.bmc.2008.06.015 | RD | 1 |
| 18583140 | 10.1016/j.bmc.2008.06.015 | Enterovirus A71 | 1 |
| 18583140 | 10.1016/j.bmc.2008.06.015 | Unchecked | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Unchecked | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine