Compound Detail
CHEMBL5085665
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5085665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOLRIOJDNDIYSP-XWWXISJWSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
2.17
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.0
IC50 1 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| enterovirus D68 CHEMBL613204 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 5.92 | 5.92 | 1210.0 | 1 |
| rhinovirus A2 CHEMBL612678 | EC50 | 5.78 | 5.78 | 1680.0 | 1 |
| rhinovirus B14 CHEMBL613759 | EC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| Coxsackievirus A21 CHEMBL613553 | EC50 | 5.44 | 5.44 | 3620.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 4.11 | 4.11 | 77670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| enterovirus D68 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against Human enterovirus 68 infected in HeLa cells assessed ... | 33872498 |
| Enterovirus A71 | EC50 | = | 1210.0 | nM | 5.92 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| rhinovirus A2 | EC50 | = | 1680.0 | nM | 5.78 | Antiviral activity against wild type Rhinovirus-A02 infected in HeLa cells asses... | 33872498 |
| rhinovirus B14 | EC50 | = | 1650.0 | nM | 5.78 | Antiviral activity against wild type Human rhinovirus B14 infected in HeLa cells... | 33872498 |
| Unchecked | IC50 | = | 1730.0 | nM | 5.76 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
| Coxsackievirus A21 | EC50 | = | 3620.0 | nM | 5.44 | Antiviral activity against Human coxsackievirus A21 infected in HeLa cells asses... | 33872498 |
| Coxsackievirus B3 | EC50 | = | 77670.0 | nM | 4.11 | Antiviral activity against Human coxsackievirus B3 infected in Vero cells assess... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872498 | 10.1021/acs.jmedchem.0c02258 | rhinovirus A2 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | rhinovirus B14 | 1 |
| 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 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | enterovirus D68 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Coxsackievirus A21 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Coxsackievirus B3 | 1 |
Data from ChEMBL 36 via Core Engine