Compound Detail
CHEMBL4632885
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O=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12
Basic Information
| ChEMBL ID | CHEMBL4632885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGJKYYMJOKSGBH-UXHICEINSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
2.37
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.68
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 | 8.045 | 3.6 | 2 |
| Influenza B virus CHEMBL613129 | EC50 | 5.29 | 5.29 | 5100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 817.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 927.0 | ng.hr.mL-1 | Mus musculus |
| AUClast | 735.0 | hr.ng/g | Mus musculus |
| Cmax | 755.54 | nM | Mus musculus |
| Cmax | 501.0 | ng/g | Mus musculus |
| F | 17.6 | % | 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 | = | 22.5 | nM | 7.65 | 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 Yamagata lineage of Influenza B virus (B/Florida/4/20... | 32787099 |
| Influenza B virus | EC50 | = | 5100.0 | nM | 5.29 | Antiviral activity against Victoria lineage of Influenza B virus (B/Brisbane/60/... | 32787099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787099 | 10.1021/acs.jmedchem.0c00565 | ADMET | 14 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Unchecked | 3 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza A virus | 2 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza B virus | 2 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | MDCK | 1 |
| 32787099 | 10.1021/acs.jmedchem.0c00565 | Influenza A virus H3N2 | 1 |
Data from ChEMBL 36 via Core Engine