Detailed information for compound 346388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.421 | Formula: C22H23NO6
  • H donors: 0 H acceptors: 3 LogP: 2.76 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CN1[C@H](C(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
  • InChi: 1S/C22H23NO6/c1-27-21(25)19-13-23(19)18(22(26)29-15-17-10-6-3-7-11-17)12-20(24)28-14-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3/t18-,19?,23?/m0/s1
  • InChiKey: VEQLIWRZBIPKMI-HGCBZUSOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0032 0.0804 0.5294
Toxoplasma gondii fructose-bisphospatase II 0.0233 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0087 0.3315 0.3273
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0045 0.1402 0.9555
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0233 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0233 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.002 0.0292 0.1637
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0046 0.1464 1
Leishmania major 0.0233 1 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0087 0.3319 0.3277
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0087 0.3319 0.2799
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0233 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0046 0.1464 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0041 0.1213 0.1158
Entamoeba histolytica hypothetical protein 0.0037 0.1034 0.6931
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0046 0.1464 0.141
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0022 0.0374 0.5
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0087 0.3315 0.3315
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0233 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0722 0.0722
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0233 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0046 0.1464 0.1464
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0087 0.3315 0.3315
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0722 0.0664
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0046 0.1464 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0037 0.1034 0.6931
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0087 0.3319 0.2799
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0032 0.0804 0.5294
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0046 0.1464 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0015 0.0062 0.0062
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0233 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0046 0.1464 0.1464
Loa Loa (eye worm) phosphatidylinositol 3 0.0077 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0016 0.01 0.01
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0233 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 28 % Inhibition of Mpro in SARS-CoV at 100 uM in FRET-based assay ChEMBL. 16216498
Inhibition (binding) = 28 % Inhibition of Mpro in SARS-CoV at 100 uM in FRET-based assay ChEMBL. 16216498

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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