Compound Detail
CHEMBL1766669
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COc1ccc(-c2nc3c(C(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)cccc3[nH]2)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1766669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCUMUBHAKIPVLX-DENIHFKCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
2.99
ALogP
9
HBA
4
HBD
169.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
| Coxsackievirus A16 CHEMBL5209663 | IC50 | 5.33 | 5.33 | 4730.0 | 1 |
| Coxsackievirus B6 CHEMBL612778 | IC50 | 5.33 | 5.33 | 4730.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | IC50 | 5.33 | 5.33 | 4730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | IC50 | = | 3680.0 | nM | 5.43 | Antiviral activity against Human enterovirus 71 infected in african green monkey... | 21441033 |
| Coxsackievirus B3 | IC50 | = | 4730.0 | nM | 5.33 | Antiviral activity against Coxsackievirus B3 infected in african green monkey Ve... | 21441033 |
| Coxsackievirus A16 | IC50 | = | 4730.0 | nM | 5.33 | Antiviral activity against Coxsackievirus A16 infected in african green monkey V... | 21441033 |
| Coxsackievirus B6 | IC50 | = | 4730.0 | nM | 5.33 | Antiviral activity against Coxsackievirus B6 infected in african green monkey Ve... | 21441033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21441033 | 10.1016/j.bmc.2011.03.007 | Unchecked | 4 |
| 21441033 | 10.1016/j.bmc.2011.03.007 | Vero | 1 |
| 21441033 | 10.1016/j.bmc.2011.03.007 | Coxsackievirus B3 | 1 |
| 21441033 | 10.1016/j.bmc.2011.03.007 | Coxsackievirus A16 | 1 |
| 21441033 | 10.1016/j.bmc.2011.03.007 | Coxsackievirus B6 | 1 |
| 21441033 | 10.1016/j.bmc.2011.03.007 | Enterovirus A71 | 1 |
Data from ChEMBL 36 via Core Engine