Compound Detail
CHEMBL4645810
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Basic Information
| ChEMBL ID | CHEMBL4645810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLAOPEVSCZEEMF-LJQANCHMSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
2.09
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus H3N2 CHEMBL2366902 | EC50 | 8.44 | 8.44 | 3.6 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 8.44 | 8.085 | 3.6 | 2 |
| Influenza B virus CHEMBL613129 | EC50 | 5.29 | 5.29 | 5100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2418.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 844.0 | ng.hr.mL-1 | Mus musculus |
| AUClast | 7477.0 | hr.ng/g | Mus musculus |
| Cmax | 4122.05 | nM | Mus musculus |
| Cmax | 3718.0 | ng/g | Mus musculus |
| F | 38.2 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus H3N2 | EC50 | = | 3.6 | nM | 8.44 | Antiviral activity against Influenza A virus (A/Fukui/20/2004 (H3N2)) infected i... | 32787099 |
| Influenza A virus | EC50 | = | 3.6 | nM | 8.44 | Antiviral activity against Influenza A virus (A/Denmark/524/2009(H1N1)) pdm09 in... | 32787099 |
| Influenza A virus | EC50 | = | 18.5 | nM | 7.73 | Antiviral activity against Influenza A/California/04/2009 (H1N1)pdm09 infected i... | 32787099 |
| Influenza B virus | EC50 | = | 5100.0 | nM | 5.29 | Antiviral activity against Victoria lineage of Influenza B virus (B/Brisbane/60/... | 32787099 |
| Influenza B virus | EC50 | = | 5100.0 | nM | 5.29 | Antiviral activity against Yamagata lineage of Influenza B virus (B/Florida/4/20... | 32787099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787099 | 10.1021/acs.jmedchem.0c00565 | ADMET | 19 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza A virus | 5 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Unchecked | 3 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | HepG2 | 3 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | MDCK | 2 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza B virus | 2 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | No relevant target | 2 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | MRC5 | 1 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | PBMC | 1 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza A virus H3N2 | 1 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine