Detailed information for compound 1967247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.279 | Formula: C16H14O5
  • H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)c1cc(OC)c(c(c1)C=O)O
  • InChi: 1S/C16H14O5/c1-20-14-8-12(7-13(9-17)15(14)18)10-3-5-11(6-4-10)16(19)21-2/h3-9,18H,1-2H3
  • InChiKey: UHSKINGQYRKDLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endoplasmic reticulum to nucleus signaling 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
Loa Loa (eye worm) IRE protein kinase Get druggable targets OG5_128843 All targets in OG5_128843
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843
Brugia malayi Ribonuclease 2-5A family protein Get druggable targets OG5_128843 All targets in OG5_128843
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 protein kinase, putative 0.0118 1 0.5
Chlamydia trachomatis SWIB complex protein 0.0045 0.285 0.5
Loa Loa (eye worm) brahma associated protein 0.0045 0.285 0.285
Schistosoma mansoni serine/threonine protein kinase 0.0061 0.436 1
Trypanosoma brucei hypothetical protein, conserved 0.0016 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0045 0.285 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0045 0.285 0.285
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0118 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0045 0.285 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0016 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0045 0.285 0.285
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0016 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0016 0 0.5
Entamoeba histolytica protein kinase, putative 0.0118 1 0.5
Loa Loa (eye worm) IRE protein kinase 0.0118 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0045 0.285 0.285
Trypanosoma cruzi hypothetical protein, conserved 0.0016 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0045 0.285 1
Schistosoma mansoni hypothetical protein 0.0045 0.285 0.6537
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0045 0.285 1
Schistosoma mansoni brg-1 associated factor 0.0045 0.285 0.6537
Echinococcus multilocularis SWI:SNF matrix associated 0.0045 0.285 0.285
Echinococcus multilocularis SWI:SNF matrix associated 0.0045 0.285 0.285
Brugia malayi brahma associated protein 60 kDa 0.0045 0.285 0.285
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0045 0.285 0.285
Trichomonas vaginalis conserved hypothetical protein 0.006 0.4324 1
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0016 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0045 0.285 0.285
Schistosoma mansoni hypothetical protein 0.0045 0.285 0.6537
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0118 1 1
Onchocerca volvulus 0.0045 0.285 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0016 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0.285 0.6537
Plasmodium vivax hypothetical protein, conserved 0.0045 0.285 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0045 0.285 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0016 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0045 0.285 0.285
Trichomonas vaginalis serine threonine-protein kinase, putative 0.006 0.4324 1
Trypanosoma brucei hypothetical protein, conserved 0.0016 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0016 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0045 0.285 0.285
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0045 0.285 1
Trypanosoma cruzi hypothetical protein, conserved 0.0016 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0016 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 80000 nM Cell-Based Assay BINDINGDB. No reference
IC50 (binding) = 7344 nM BindingDB_Patents: In Vitro Enzyme Assays. IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate. ChEMBL. No reference
IC50 (binding) = 7344 nM BindingDB_Patents: In Vitro Enzyme Assays. IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate. ChEMBL. No reference
IC50 (binding) = 7344 nM In Vitro Enzyme Assay BINDINGDB. No reference

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

No literature references available for this target.

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