Detailed information for compound 1812729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.293 | Formula: C12H9F2N5O3S
  • H donors: 1 H acceptors: 5 LogP: 1.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F
  • InChi: 1S/C12H9F2N5O3S/c1-22-9-5-6-19-11(15-9)16-12(17-19)23(20,21)18-10-7(13)3-2-4-8(10)14/h2-6,18H,1H3
  • InChiKey: AURRGAZZXRJZGY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Arabidopsis thaliana acetolactate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 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
Candida albicans Acetolactate synthase 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 leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 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
Candida albicans Acetolactate 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
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid 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
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate 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 leprae 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
Mycobacterium ulcerans hypothetical protein 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
Trypanosoma cruzi hexose transporter, putative 0.0063 0.1247 1
Trypanosoma brucei glucose transporter 1E 0.0063 0.1247 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0203 1 1
Schistosoma mansoni hypothetical protein 0.0203 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0203 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0203 1 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0203 1 1
Mycobacterium ulcerans hypothetical protein 0.0133 0.5628 1
Trypanosoma brucei glucose transporter 2A 0.0063 0.1247 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0203 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0203 1 1
Schistosoma mansoni glucose transport protein 0.0203 1 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Mycobacterium ulcerans acetolactate synthase 0.0076 0.2071 0.368
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0133 0.5628 0.5
Plasmodium vivax hexose transporter 0.0203 1 1
Plasmodium falciparum hexose transporter 0.0203 1 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0133 0.5628 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0063 0.1247 1
Leishmania major glucose transporter, lmgt3 0.0063 0.1247 0.6022
Trypanosoma cruzi hexose transporter, putative 0.0063 0.1247 1
Leishmania major glucose transporter/membrane transporter D2, putative 0.0063 0.1247 0.6022
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0133 0.5628 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0133 0.5628 1
Loa Loa (eye worm) sugar transporter 0.0203 1 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0203 1 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0063 0.1247 1
Schistosoma mansoni glucose transport protein 0.0203 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0076 0.2071 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0203 1 0.5
Schistosoma mansoni glucose transport protein 0.0203 1 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0063 0.1247 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0133 0.5628 1
Trypanosoma cruzi hexose transporter, putative 0.0063 0.1247 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0133 0.5628 1
Leishmania major glucose transporter, lmgt1 0.0063 0.1247 0.6022
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Trypanosoma brucei glucose transporter, putative 0.0063 0.1247 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0076 0.2071 0.368
Leishmania major glucose transporter, lmgt2 0.0063 0.1247 0.6022
Loa Loa (eye worm) ILVBL protein 0.008 0.2348 0.0339
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0076 0.2071 0.368
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0203 1 1
Trypanosoma cruzi hexose transporter 0.0063 0.1247 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0203 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 18.5 uM Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry ChEMBL. 20598554

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.

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