Compound Detail
CHEMBL4080812
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
Basic Information
| ChEMBL ID | CHEMBL4080812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGGUAEXQWVKWDD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
4.53
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus B3 CHEMBL613554 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus B3 | EC50 | = | 3300.0 | nM | 5.48 | Antiviral activity against Coxsackievirus B3 infected in human HeLa-RW cells ass... | 29346733 |
| Enterovirus A71 | EC50 | = | 3700.0 | nM | 5.43 | Antiviral activity against Enterovirus A71 infected in monkey LLC-MK2 cells asse... | 29346733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29346733 | 10.1021/acs.jmedchem.7b01863 | Unchecked | 3 |
| 29346733 | 10.1021/acs.jmedchem.7b01863 | Enterovirus A71 | 1 |
| 29346733 | 10.1021/acs.jmedchem.7b01863 | Coxsackievirus B3 | 1 |
| 29346733 | 10.1021/acs.jmedchem.7b01863 | Poliovirus 1 | 1 |
| 29346733 | 10.1021/acs.jmedchem.7b01863 | Poliovirus 3 | 1 |
| 29346733 | 10.1021/acs.jmedchem.7b01863 | LLC-MK2 | 1 |
Data from ChEMBL 36 via Core Engine