Detailed information for compound 1805803

Basic information

Technical information
  • TDR Targets ID: 1805803
  • Name: 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-flu orobenzoic acid
  • MW: 310.301 | Formula: C13H11FN2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)nc(n1)Sc1cccc(c1C(=O)O)F
  • InChi: 1S/C13H11FN2O4S/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: DMGCJIJOLXFFLX-UHFFFAOYSA-N  

Network

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Synonyms

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

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
Loa Loa (eye worm) ILVBL protein Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate synthase 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
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 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
Candida albicans Acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans hypothetical protein 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 leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID 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 leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 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
Schistosoma mansoni acetolactate 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
Schistosoma japonicum ko:K01651 acetolactate synthase [EC2.2.1.6], putative 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
Loa Loa (eye worm) hypothetical protein 0.0061 0.3306 0.5421
Echinococcus multilocularis neuroglian 0.0049 0.212 0.4393
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0076 0.4677 0.368
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0051 0.2377 0.5607
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0076 0.4689 0.8969
Echinococcus granulosus neuroglian 0.0049 0.212 0.4393
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0039 0.1192 0.1455
Schistosoma mansoni vesicular amine transporter 0.0039 0.1192 0.1455
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0043 0.1578 0.5
Loa Loa (eye worm) ILVBL protein 0.008 0.5091 1
Schistosoma mansoni acetolactate synthase 0.0114 0.819 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.3306 0.5421
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0133 1 0.5
Echinococcus multilocularis roundabout 2 0.0061 0.3306 1
Plasmodium falciparum acyl-CoA synthetase 0.0076 0.4677 0.5
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0076 0.4677 1
Mycobacterium ulcerans hypothetical protein 0.0133 1 1
Schistosoma mansoni cell adhesion molecule 0.0051 0.2377 0.2902
Loa Loa (eye worm) hypothetical protein 0.0051 0.2377 0.304
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0039 0.1192 0.1455
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0133 1 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0043 0.1578 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0133 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0055 0.2707 0.3887
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0133 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0043 0.1578 0.5
Echinococcus granulosus twitchin 0.0049 0.212 0.4393
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0133 1 1
Schistosoma mansoni nephrin 0.0049 0.212 0.2589
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0133 1 1
Mycobacterium ulcerans acetolactate synthase 0.0076 0.4677 0.368
Echinococcus granulosus roundabout 2 0.0061 0.3306 1
Schistosoma mansoni acetolactate synthase 0.0114 0.819 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0055 0.2707 0.1721
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0076 0.4677 0.368
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0043 0.1578 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0076 0.4677 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.67 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.
 
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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