Compound Detail
CHEMBL5078067
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCCO2
Basic Information
| ChEMBL ID | CHEMBL5078067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQBGJISGMNPOIV-BJLQDIEVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
1.01
ALogP
6
HBA
3
HBD
122.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.11
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.01 | 6.265 | 97.0 | 2 |
| Enterovirus A71 CHEMBL612436 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.09 | 5.09 | 8210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 97.0 | nM | 7.01 | Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... | 33872498 |
| Enterovirus A71 | EC50 | = | 770.0 | nM | 6.11 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| Unchecked | IC50 | = | 3010.0 | nM | 5.52 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
| SARS-CoV-2 | EC50 | = | 8210.0 | nM | 5.09 | Antiviral activity against SARS Cov-2 infected in Vero E6 cells assessed as redu... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Unchecked | 2 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Enterovirus A71 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | RD | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | SARS-CoV-2 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine