Detailed information for compound 519267

Basic information

Technical information
  • TDR Targets ID: 519267
  • Name: N-[2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl ]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenes ulfonamide
  • MW: 476.46 | Formula: C20H20N4O8S
  • H donors: 2 H acceptors: 7 LogP: 0.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccccc1N(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CC(n1ccc(=O)[nH]c1=O)OC
  • InChi: 1S/C20H20N4O8S/c1-32-19(22-11-10-18(26)21-20(22)27)12-23(17-5-3-2-4-14(17)13-25)33(30,31)16-8-6-15(7-9-16)24(28)29/h2-11,19,25H,12-13H2,1H3,(H,21,26,27)
  • InChiKey: CYLCTVXKZWJDOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(2,4-dioxopyrimidin-1-yl)-2-methoxy-ethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitro-benzenesulfonamide
  • N-[2-(2,4-dioxo-1-pyrimidinyl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
  • N-[2-(2,4-diketopyrimidin-1-yl)-2-methoxy-ethyl]-N-(2-methylolphenyl)-4-nitro-benzenesulfonamide

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 Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1497 0.1276
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.9758 0.9752
Brugia malayi hypothetical protein 0.0138 0.7392 0.7324
Leishmania major ATP-dependent phosphofructokinase 0.0115 0.5796 1
Onchocerca volvulus 0.0138 0.7392 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0496 0.0855
Echinococcus multilocularis jun protein 0.0176 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0496 0.0855
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.9758 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0176 1 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0115 0.5796 0.5687
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0496 0.0855
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0344 0.0093
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.2291 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0176 1 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0115 0.5796 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.5796 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0115 0.5796 0.5832
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2291 0.2597
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.9758 0.9752
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0496 0.0855
Loa Loa (eye worm) phosphofructokinase 0.0115 0.5796 0.5832
Loa Loa (eye worm) hypothetical protein 0.0171 0.9667 0.9905
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.5796 1
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.5796 0.7064
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.5796 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0 0.5
Brugia malayi phosphofructokinase 0.0115 0.5796 0.5687
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1497 0.1276
Brugia malayi 6-phosphofructokinase 0.0115 0.5796 0.5687
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0496 0.0249
Schistosoma mansoni hypothetical protein 0.0036 0.0344 0.0116
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1497 0.1308
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.5796 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.9758 0.9752
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.5796 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1497 0.1308
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0496 0.0855
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0496 0.0249
Schistosoma mansoni hypothetical protein 0.0143 0.7725 0.9521
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0496 0.0255
Onchocerca volvulus 0.01 0.4739 0.6284
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0496 0.0855
Schistosoma mansoni alpha glucosidase 0.0038 0.0496 0.0309
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.9758 0.9752
Echinococcus granulosus jun protein 0.0176 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0115 0.5796 0.5832
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0496 0.0855
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.5796 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0115 0.5796 1
Trichomonas vaginalis phosphofructokinase, putative 0.0115 0.5796 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.2291 0.3387
Schistosoma mansoni 6-phosphofructokinase 0.0115 0.5796 0.7064
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0496 0.0855
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0496 0.0249
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0496 0.0855
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2291 0.2597
Echinococcus granulosus 6 phosphofructokinase 0.0115 0.5796 0.5687
Schistosoma mansoni alpha-glucosidase 0.0148 0.81 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.2291 0.209
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0496 0.0855
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0115 0.5796 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.2291 0.209
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0 0.5
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0496 0.2165
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0115 0.5796 1
Schistosoma mansoni alpha-glucosidase 0.0148 0.81 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0496 0.0855
Brugia malayi 6-phosphofructokinase 0.0115 0.5796 0.5687
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0344 0.0096
Entamoeba histolytica phosphofructokinase, putative 0.0115 0.5796 1
Schistosoma mansoni jun-related protein 0.0143 0.7725 0.9521
Mycobacterium ulcerans 6-phosphofructokinase 0.0115 0.5796 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 45.76 uM Antiproliferative activity against human MCF7 cells ChEMBL. 18194866
IC50 (functional) = 45.76 uM Antiproliferative activity against human MCF7 cells ChEMBL. 18194866

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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