Detailed information for compound 24251

Basic information

Technical information
  • TDR Targets ID: 24251
  • Name: 1,3-dibutyl-7-(4-tert-butylphenyl)sulfonylpur ine-2,6-dione
  • MW: 460.59 | Formula: C23H32N4O4S
  • H donors: 0 H acceptors: 5 LogP: 4.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)n(CCCC)c2c(c1=O)n(cn2)S(=O)(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C23H32N4O4S/c1-6-8-14-25-20-19(21(28)26(22(25)29)15-9-7-2)27(16-24-20)32(30,31)18-12-10-17(11-13-18)23(3,4)5/h10-13,16H,6-9,14-15H2,1-5H3
  • InChiKey: ODWSQLXJJYMAJT-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,3-dibutyl-7-(4-tert-butylphenyl)sulfonyl-purine-2,6-dione
  • 1,3-dibutyl-7-(4-tert-butylphenyl)sulfonyl-xanthine

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
Schistosoma mansoni isoleucine--tRNA ligase 0.013 0.1331 0.1005
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.013 0.1331 0.2031
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0381 0.5134 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0085 0.0655 0.4459
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0085 0.0655 0.4921
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.013 0.1331 1
Plasmodium falciparum valine--tRNA ligase, putative 0.0066 0.0362 0.0151
Schistosoma mansoni leucyl-tRNA synthetase 0.0085 0.0655 0.0304
Brugia malayi isoleucyl-tRNA synthetase 0.013 0.1331 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.007 0.0425 0.0132
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.013 0.1331 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.044 0.604 1
Echinococcus granulosus leucyl tRNA synthetase 0.0085 0.0655 0.0391
Chlamydia trachomatis isoleucine--tRNA ligase 0.013 0.1331 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.013 0.1331 1
Schistosoma mansoni isoleucine--tRNA ligase 0.013 0.1331 0.1005
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0085 0.0655 0.3023
Plasmodium vivax isoleucine--tRNA ligase, putative 0.013 0.1331 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0381 0.5134 1
Giardia lamblia Valine-tRNA ligase 0.0066 0.0362 0.2059
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0702 1 1
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0381 0.5134 1
Echinococcus multilocularis valyl tRNA synthetase 0.0066 0.0362 0.009
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0702 1 1
Brugia malayi leucyl-tRNA synthetase 0.0085 0.0655 0.3599
Loa Loa (eye worm) hypothetical protein 0.0702 1 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.013 0.1331 0.1086
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.013 0.1331 0.2031
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.013 0.1331 0.1331
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0066 0.0362 0.018
Onchocerca volvulus 0.0094 0.0787 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0066 0.0362 0.2059
Loa Loa (eye worm) hypothetical protein 0.0094 0.0787 0.0787
Echinococcus multilocularis leucyl tRNA synthetase 0.0085 0.0655 0.0391
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0702 1 1
Echinococcus granulosus valyl tRNA synthetase 0.0066 0.0362 0.009
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0085 0.0655 0.3023
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.013 0.1331 0.2174
Brugia malayi Valyl-tRNA synthetase 0.0066 0.0362 0.0827
Brugia malayi isoleucyl-tRNA synthetase family protein 0.013 0.1331 1
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0381 0.5134 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.013 0.1331 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.013 0.1331 1
Loa Loa (eye worm) hypothetical protein 0.013 0.1331 0.1331
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0066 0.0362 0.272
Toxoplasma gondii leucyl-tRNA synthetase 0.0085 0.0655 0.3599
Toxoplasma gondii valyl-tRNA synthetase 0.0066 0.0362 0.0827
Loa Loa (eye worm) hypothetical protein 0.0061 0.0293 0.0293
Mycobacterium tuberculosis Possible DNA glycosylase 0.0381 0.5134 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0702 1 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.013 0.1331 0.1832
Giardia lamblia Isoleucyl-tRNA synthetase 0.013 0.1331 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.013 0.1331 0.1086
Plasmodium falciparum leucine--tRNA ligase, putative 0.0085 0.0655 0.0659
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0094 0.0787 0.0527
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0049 0.0111 0.0833
Echinococcus multilocularis valyl tRNA synthetase 0.0066 0.0362 0.009
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0702 1 1
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0094 0.0787 0.0527
Echinococcus granulosus valyl tRNA synthetase 0.0066 0.0362 0.009
Leishmania major leucyl-tRNA synthetase, putative 0.0085 0.0655 0.3023
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.013 0.1331 1
Treponema pallidum isoleucyl-tRNA synthetase 0.013 0.1331 1
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0381 0.5134 1
Plasmodium vivax hypothetical protein, conserved 0.0085 0.0655 0.3023
Loa Loa (eye worm) hypothetical protein 0.006 0.0275 0.0275

Activities

Activity type Activity value Assay description Source Reference
CTS (functional) = 5.1 Calcitonin (CT) secretion/RIA assay to measure the ability of compound to increase cellular levels and secretion of human CT. ChEMBL. 10737755
Rolipram activity (binding) = 33 % PDE4 30 assay to measure the percent rolipram activity of the PDE4 assay at 30 micro M concentration of the compound. ChEMBL. 10737755
Rolipram activity (binding) = 33 % PDE4 30 assay to measure the percent rolipram activity of the PDE4 assay at 30 micro M concentration of the compound. ChEMBL. 10737755
TAR (functional) = 1.8 CT-luci reporter gene assay to measure the ability to increase transcription of a luciferase receptor gene linked to the human CT gene. ChEMBL. 10737755

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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