Detailed information for compound 1805423

Basic information

Technical information
  • TDR Targets ID: 1805423
  • Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorobe nzoic acid
  • MW: 294.235 | Formula: C13H11FN2O5
  • H donors: 1 H acceptors: 4 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)F
  • InChi: 1S/C13H11FN2O5/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
  • InChiKey: OHDXBNAFHWENIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluoro-benzoic acid
  • 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-fluorobenzoic acid
  • Peakdale1_000067

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Arabidopsis thaliana acetolactate synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Loa Loa (eye worm) ILVBL protein Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma japonicum ko:K01651 acetolactate synthase [EC2.2.1.6], putative Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit Get druggable targets OG5_126899 All targets in OG5_126899
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_126899 All targets in OG5_126899
Candida albicans Acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) Get druggable targets OG5_126899 All targets in OG5_126899
Loa Loa (eye worm) thiamine pyrophosphate enzyme Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) Get druggable targets OG5_126899 All targets in OG5_126899
Candida albicans Acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma japonicum ko:K01651 acetolactate synthase [EC2.2.1.6], putative Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
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
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0057 0.1541 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0057 0.1541 0.5
Loa Loa (eye worm) ILVBL protein 0.008 0.4171 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0043 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0057 0.1541 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0057 0.1541 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0043 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0057 0.1541 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 0.1541 0.5
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0076 0.3694 0.8186
Plasmodium falciparum acyl-CoA synthetase 0.0076 0.368 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0057 0.1541 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0057 0.1541 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0076 0.368 0.368
Echinococcus multilocularis FTZ F1 alpha 0.0057 0.1541 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0133 1 0.5
Mycobacterium ulcerans acetolactate synthase 0.0076 0.368 0.368
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0057 0.1541 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0043 0 0.5
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0076 0.368 0.368
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0076 0.368 1
Schistosoma mansoni acetolactate synthase 0.0114 0.7851 1
Schistosoma mansoni acetolactate synthase 0.0114 0.7851 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0133 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0133 1 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0133 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0057 0.1541 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0133 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0057 0.1541 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0057 0.1541 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 0.1541 0.5
Onchocerca volvulus 0.0057 0.1541 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0057 0.1541 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0043 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0057 0.1541 0.5
Mycobacterium ulcerans hypothetical protein 0.0133 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0057 0.1541 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 0.1541 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0076 0.368 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 0.1541 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0057 0.1541 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0133 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0057 0.1541 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.3 Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot ChEMBL. 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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