Detailed information for compound 116286

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.461 | Formula: C20H20N4O6S
  • H donors: 1 H acceptors: 6 LogP: 3.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(\c1cc(n(n1)c1ccccc1)c1ccc(cc1)S(=O)(=O)C)/CCCO[N+](=O)[O-]
  • InChi: 1S/C20H20N4O6S/c1-31(28,29)17-11-9-15(10-12-17)20-14-19(18(22-25)8-5-13-30-24(26)27)21-23(20)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,25H,5,8,13H2,1H3/b22-18-
  • InChiKey: YQAUCQFZFCYTSB-PYCFMQQDSA-N  

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
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0418 1
Brugia malayi hypothetical protein 0.0039 0.0897 0.0897
Loa Loa (eye worm) hypothetical protein 0.0181 0.6637 0.6637
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0418 1
Echinococcus granulosus geminin 0.0186 0.6833 0.9984
Brugia malayi hypothetical protein 0.0018 0.0021 0.0021
Schistosoma mansoni hypothetical protein 0.0039 0.0897 0.1313
Echinococcus multilocularis jun protein 0.0186 0.6844 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0186 0.6844 1
Leishmania major hypothetical protein, conserved 0.0028 0.0418 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 1
Brugia malayi hypothetical protein 0.0028 0.0418 0.0418
Brugia malayi MH2 domain containing protein 0.0131 0.4606 0.4606
Schistosoma mansoni hypothetical protein 0.0151 0.543 0.7947
Brugia malayi bZIP transcription factor family protein 0.0186 0.6844 0.6844
Brugia malayi hypothetical protein 0.0146 0.5223 0.5223
Schistosoma mansoni hypothetical protein 0.0186 0.6833 1
Schistosoma mansoni hypothetical protein 0.0186 0.6833 1
Entamoeba histolytica hypothetical protein 0.0039 0.0897 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0186 0.6844 1
Schistosoma mansoni jun-related protein 0.0151 0.543 0.7947
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0418 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0897 0.1311
Entamoeba histolytica hypothetical protein 0.0039 0.0897 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0897 0.1311
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.4606 0.4606
Echinococcus granulosus jun protein 0.0186 0.6844 1
Entamoeba histolytica hypothetical protein 0.0039 0.0897 0.5
Onchocerca volvulus 0.0264 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.4606 0.4606
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0418 0.0418
Echinococcus multilocularis geminin 0.0186 0.6833 0.9984
Loa Loa (eye worm) pax transcription factor protein 2 0.0264 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0897 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0897 0.1313

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 25 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 25 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 50 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 50 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 85 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117
Inhibition (binding) = 85 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117

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.