Compound Detail
CHEMBL5194584
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Basic Information
| ChEMBL ID | CHEMBL5194584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQWKGPHJXLAMOI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.1
MW (Da)
3.81
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.75
Kd 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 7.75 | 7.515 | 18.0 | 2 |
| Influenza B virus CHEMBL613129 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.46 | 6.46 | 351.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1482.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1592.72 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1496.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1712.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.78 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 5536.64 | nM | Rattus norvegicus |
| Cmax | 1395.58 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 32.24 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.81 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 0.42 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 18.0 | nM | 7.75 | Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... | 35212527 |
| Influenza B virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Influenza B virus (B/Lee/1940) H1N1 infected in dog M... | 35212527 |
| Influenza A virus | EC50 | = | 53.0 | nM | 7.28 | Antiviral activity against Influenza A virus (A/PR/8/34) H1N1 infected in dog MD... | 35212527 |
| Unchecked | Kd | = | 351.0 | nM | 6.46 | Binding affinity to influenza A virus RNA-dependent RNA polymerase PB1 subunit e... | 35212527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35212527 | 10.1021/acs.jmedchem.1c01257 | ADMET | 16 |
| 35212527 | 10.1021/acs.jmedchem.1c01257 | Influenza A virus | 12 |
| 35212527 | 10.1021/acs.jmedchem.1c01257 | Unchecked | 5 |
| 35212527 | 10.1021/acs.jmedchem.1c01257 | MDCK | 1 |
| 35212527 | 10.1021/acs.jmedchem.1c01257 | Influenza B virus | 1 |
| 35212527 | 10.1021/acs.jmedchem.1c01257 | A549 | 1 |
Data from ChEMBL 36 via Core Engine