Detailed information for compound 1490447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.403 | Formula: C22H22O11
  • H donors: 6 H acceptors: 7 LogP: 1.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22-/m1/s1
  • InChiKey: FQKGNOGAGLOTLV-UKWZQOBBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Entamoeba histolytica fatty acid elongase, putative 0.0308 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1493 0.5751 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0502 0.0943 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0308 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2369 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0308 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0502 0.0943 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2369 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0308 0 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1493 0.5751 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1493 0.5751 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2369 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2369 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0502 0.0943 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2369 1 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0502 0.0943 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1493 0.5751 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0502 0.0943 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0308 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1493 0.5751 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2369 1 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.1493 0.5751 1
Brugia malayi prolyl oligopeptidase family protein 0.0502 0.0943 0.1067
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0502 0.0943 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2369 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of ovine COX1 assessed as PGE2 formation at 10 ug/ml by LC-MS-MS analysis ChEMBL. 21261296
Inhibition (binding) Inhibition of human COX2 assessed as PGE2 formation at 10 ug/ml by LC-MS-MS analysis ChEMBL. 21261296

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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.