Detailed information for compound 554892

Basic information

Technical information
  • TDR Targets ID: 554892
  • Name: 2,3-dihydroxybenzaldehyde
  • MW: 138.121 | Formula: C7H6O3
  • H donors: 2 H acceptors: 3 LogP: 1.23 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1cccc(c1O)O
  • InChi: 1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
  • InChiKey: IXWOUPGDGMCKGT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 24677-78-9
  • ZINC00332561
  • InChI=1/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10
  • AE-641/30608014
  • EINECS 246-398-1
  • 189839_ALDRICH
  • SBB004190
  • benzaldehyde, 2,3-dihydroxy-
  • 23A
  • NSC 146456
  • NSC146456
  • o-Pyrocatechualdehyde
  • D140

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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0155 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0155 1 1
Schistosoma mansoni ap endonuclease 0.0037 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0155 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0 0.5
Schistosoma mansoni ap endonuclease 0.0037 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0155 1 1
Toxoplasma gondii exonuclease III APE 0.0037 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0155 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20250 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) = 20250 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) = 20250 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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