Compound Detail
CHEMBL3310642
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CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@H]1OCc1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL3310642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCYYMNSCLIBBRN-ALEBHVACSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
2181.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.1
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 6.1 | 5.9567 | 800.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.92 | 5.835 | 1200.0 | 2 |
| Influenza B virus CHEMBL613129 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against Influenza A virus (A/PR/8/34(H1N1)) infected in MDCK ... | 24974341 |
| NON-PROTEIN TARGET | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against Influenza A virus (A/HK/7/1987(H3N2)) infected in MDC... | 24974341 |
| Influenza A virus | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against Influenza A virus (A/PR/8/34(H1N1)) infected in MDCK ... | 24974341 |
| Influenza A virus | EC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against Influenza A virus A/Virginia/ATCC3/2009 infected in M... | 24974341 |
| Influenza B virus | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against Influenza B virus (B/HK/05/1972) infected in MDCK cel... | 24974341 |
| NON-PROTEIN TARGET | EC50 | = | 1800.0 | nM | 5.75 | Antiviral activity against Influenza A virus (A/HK/7/1987(H3N2)) infected in MDC... | 24974341 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhbition of Influenza A virus (A/X-31(H3N2) hemagglutinin binding to 2 hrs comp... | 24974341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Influenza A virus | 7 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Enterococcus faecalis | 3 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | ADMET | 3 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | MDCK | 2 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | NON-PROTEIN TARGET | 2 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Influenza B virus | 2 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Staphylococcus epidermidis | 2 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Staphylococcus aureus | 2 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | No relevant target | 1 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Unchecked | 1 |
| 24974341 | 10.1016/j.bmcl.2014.06.018 | Bacillus spizizenii | 1 |
Data from ChEMBL 36 via Core Engine