Compound Detail
CHEMBL46381
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Basic Information
| ChEMBL ID | CHEMBL46381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOIBWQCHMCSSBA-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
5.24
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | IC50 | 7.7 | 6.932 | 20.0 | 5 |
| Coxsackievirus A24 CHEMBL612777 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Coxsackievirus A9 CHEMBL615086 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| enterovirus D68 CHEMBL613204 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| Echovirus E9 CHEMBL613552 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | IC50 | = | 20.0 | nM | 7.7 | inhibition concentration required against human enterovirus 71 strain 4643 was d... | 15380197 |
| Enterovirus A71 | IC50 | = | 40.0 | nM | 7.4 | Inhibition concentration against EV-71 | 11931618 |
| Enterovirus A71 | IC50 | = | 300.0 | nM | 6.52 | Antiviral activity against Enterovirus A71 genotype C | 31226653 |
| Enterovirus A71 | IC50 | = | 300.0 | nM | 6.52 | Antiviral activity against Enterovirus A71 genotype B | 31226653 |
| Enterovirus A71 | IC50 | = | 300.0 | nM | 6.52 | Antiviral activity against Enterovirus A71 genotype A | 31226653 |
| Coxsackievirus A24 | IC50 | = | 470.0 | nM | 6.33 | Antiviral activity against Coxsackievirus A24 | 31226653 |
| Coxsackievirus A9 | IC50 | = | 470.0 | nM | 6.33 | Antiviral activity against Coxsackievirus A9 | 31226653 |
| enterovirus D68 | IC50 | = | 2130.0 | nM | 5.67 | Antiviral activity against Enterovirus D68 | 31226653 |
| Echovirus E9 | IC50 | = | 2600.0 | nM | 5.58 | Antiviral activity against Echovirus 9 | 31226653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931618 | 10.1021/jm010536a | Unchecked | 3 |
| 31226653 | 10.1016/j.ejmech.2019.06.008 | Enterovirus A71 | 3 |
| 11931618 | 10.1021/jm010536a | ADMET | 2 |
| 11931618 | 10.1021/jm010536a | Enterovirus A71 | 1 |
| 11931618 | 10.1021/jm010536a | NON-PROTEIN TARGET | 1 |
| 15380197 | 10.1016/j.bmcl.2004.07.084 | Enterovirus A71 | 1 |
| 15380197 | 10.1016/j.bmcl.2004.07.084 | Rhabdomyosarcoma cell | 1 |
| 31226653 | 10.1016/j.ejmech.2019.06.008 | enterovirus D68 | 1 |
| 31226653 | 10.1016/j.ejmech.2019.06.008 | Echovirus E9 | 1 |
| 31226653 | 10.1016/j.ejmech.2019.06.008 | Coxsackievirus A24 | 1 |
| 31226653 | 10.1016/j.ejmech.2019.06.008 | Coxsackievirus A9 | 1 |
Data from ChEMBL 36 via Core Engine