Detailed information for compound 1170534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.234 | Formula: C9H7N3O5S
  • H donors: 1 H acceptors: 5 LogP: 0.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][n+]1onc(c1S(=O)(=O)c1ccccc1)C(=O)N
  • InChi: 1S/C9H7N3O5S/c10-8(13)7-9(12(14)17-11-7)18(15,16)6-4-2-1-3-5-6/h1-5H,(H2,10,13)
  • InChiKey: PEFWQSMSSURTDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Pre-SET motif family protein 0.0214 0.5664 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0652 0.115
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.5664 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 0.452 0.452
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0182 0.4629 1
Trichomonas vaginalis set domain proteins, putative 0.0243 0.6625 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1075 0.0004
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0179 0.452 0.798
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0182 0.4629 0.6987
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0794 0.1401
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1075 0.2896
Echinococcus multilocularis tumor protein p63 0.0347 1 1
Trypanosoma brucei glucosidase, putative 0.004 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0073 0.1073 0.2892
Onchocerca volvulus 0.0243 0.6625 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0073 0.1073 0.1073
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 0.452 0.452
Echinococcus granulosus lysosomal alpha glucosidase 0.0179 0.452 0.452
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1075 0.0004
Loa Loa (eye worm) hypothetical protein 0.006 0.0652 0.115
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0182 0.4629 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1075 0.0004
Schistosoma mansoni hypothetical protein 0.0041 0.0038 0.0101
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0073 0.1073 0.9986
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0363 0.0979
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0073 0.1073 0.1073
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1075 0.1075
Brugia malayi Glycosyl hydrolases family 31 protein 0.0179 0.452 0.798
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1075 0.1075
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0066
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1075 0.2896
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0182 0.4629 0.5
Schistosoma mansoni alpha-glucosidase 0.0154 0.3711 1
Mycobacterium tuberculosis Probable aminotransferase 0.0182 0.4629 1
Schistosoma mansoni alpha-glucosidase 0.0154 0.3711 1
Onchocerca volvulus 0.0103 0.2071 0.2727
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1075 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0073 0.1073 0.1895
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0652 0.115
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1075 0.0004
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1075 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0652 0.115
Loa Loa (eye worm) hypothetical protein 0.0051 0.0363 0.0641
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0038 0.0066
Mycobacterium ulcerans hypothetical protein 0.0182 0.4629 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 50 uM Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay ChEMBL. 20684594
EC50 (binding) = 85.8 uM Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay ChEMBL. 20684594

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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