Compound Detail
CHEMBL56414
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Basic Information
| ChEMBL ID | CHEMBL56414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWTQJUQJIRWZLA-UHFFFAOYSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
256.7
MW (Da)
4.11
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.21
EC50 1 meas. best 7.32
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 7.32 | 7.32 | 47.7 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 6.21 | 6.21 | 614.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 6.21 | 6.21 | 616.6 | 1 |
| Neuraminidase CHEMBL2051 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 47.7 | nM | 7.32 | Antiviral activity against Influenza A virus (H1N1) infected in dog MDCK cells a... | 31744778 |
| GABA-A receptor; anion channel | Ki | = | 614.0 | nM | 6.21 | Displacement of [3H]flunitrazepine binding from GABA-A central benzodiazepine re... | - |
| GABA-A receptor; anion channel | Ki | = | 616.6 | nM | 6.21 | Binding affinity towards benzodiazepine site in GABAA receptor | 11384234 |
| Neuraminidase | IC50 | = | 32600.0 | nM | 4.49 | Inhibition of Influenza A virus (H1N1) neuraminidase | 31744778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00343-0 | GABA-A receptor; anion channel | 1 |
| 11384234 | 10.1021/jm000557p | GABA-A receptor; anion channel | 1 |
| 18158201 | 10.1016/j.ejmech.2007.11.009 | Unchecked | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | MDCK | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Influenza A virus | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Unchecked | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine