Detailed information for compound 48986

Basic information

Technical information
  • TDR Targets ID: 48986
  • Name: 9-dodecyl-3,7-dihydropurine-2,6,8-trione
  • MW: 336.429 | Formula: C17H28N4O3
  • H donors: 3 H acceptors: 4 LogP: 4.7 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCn1c(O)nc2c1[nH]c(=O)[nH]c2=O
  • InChi: 1S/C17H28N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-17(21)24)15(22)20-16(23)19-14/h2-12H2,1H3,(H,18,24)(H2,19,20,22,23)
  • InChiKey: QONZYGZXCZVJSJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 9-lauryluric acid

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
Toxoplasma gondii tRNA synthetases class I family protein 0.0063 0.233 0.233
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0127 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0127 1 1
Echinococcus multilocularis aminoacyl tRNA synthase complex interacting 0.0049 0.0609 0.0609
Leishmania major hypothetical protein, conserved 0.0049 0.0609 0.0609
Toxoplasma gondii methionyl-tRNA synthetase 0.0049 0.0609 0.0609
Brugia malayi Thioredoxin reductase 0.0127 1 1
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit beta 0.0049 0.0609 1
Trichomonas vaginalis methionyl-tRNA synthetase, putative 0.0049 0.0609 0.2615
Leishmania major trypanothione reductase 0.0127 1 1
Leishmania major tyrosyl or methionyl-tRNA synthetase-like protein 0.0049 0.0609 0.0609
Trypanosoma cruzi tyrosyl-tRNA synthetase, putative 0.0063 0.233 0.233
Plasmodium vivax methionine-tRNA ligase, putative 0.0049 0.0609 0.0609
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0609 0.2615
Toxoplasma gondii thioredoxin reductase 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0609 0.2615
Trypanosoma brucei trypanothione reductase 0.0127 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0127 1 1
Plasmodium falciparum thioredoxin reductase 0.0127 1 1
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.0049 0.0609 1
Trypanosoma brucei tyrosyl/methionyl-tRNA synthetase, putative 0.0049 0.0609 0.0609
Toxoplasma gondii tRNA binding domain-containing protein 0.0049 0.0609 0.0609
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, beta chain PheT 0.0049 0.0609 0.0609
Plasmodium falciparum tyrosine--tRNA ligase 0.0063 0.233 0.233
Plasmodium vivax glutathione reductase, putative 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0609 0.2615
Echinococcus granulosus aminoacyl tRNA synthase complex interacting 0.0049 0.0609 0.0609
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0609 0.2615
Trypanosoma cruzi hypothetical protein, conserved 0.0049 0.0609 0.0609
Giardia lamblia Methionyl-tRNA synthetase 0.0049 0.0609 0.2615
Brugia malayi methionyl-tRNA synthetase 0.0049 0.0609 0.0609
Schistosoma mansoni tyrosyl-tRNA synthetase 0.0112 0.8243 0.8243
Leishmania major tyrosyl-tRNA synthetase, putative 0.0063 0.233 0.233
Echinococcus granulosus tyrosyl tRNA synthetase 0.0112 0.8243 0.8243
Treponema pallidum methionyl-tRNA synthetase 0.0049 0.0609 1
Trichomonas vaginalis isoleucyl, leucyl, tyrosyl, valyl and methionyl-tRNA synthetases, putative 0.0063 0.233 1
Schistosoma mansoni methionyl-tRNA synthetase 0.0049 0.0609 0.0609
Leishmania major hypothetical protein 0.0049 0.0609 0.0609
Trypanosoma cruzi hypothetical protein, conserved 0.0049 0.0609 0.0609
Trypanosoma brucei tyrosyl-tRNA synthetase, putative 0.0063 0.233 0.233
Giardia lamblia Tyrosyl-tRNA synthetase 0.0063 0.233 1
Loa Loa (eye worm) glutathione reductase 0.0127 1 1
Echinococcus multilocularis tyrosyl tRNA synthetase 0.0112 0.8243 0.8243
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0049 0.0609 0.0609
Trypanosoma brucei tyrosyl-tRNA synthetase, putative 0.0049 0.0609 0.0609
Entamoeba histolytica tyrosyl-tRNA synthetase, putative 0.0063 0.233 1
Plasmodium falciparum glutathione reductase 0.0127 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0127 1 1
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit beta 0.0049 0.0609 1
Plasmodium vivax tyrosine--tRNA ligase, putative 0.0063 0.233 0.233
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0044 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0127 1 1
Trypanosoma cruzi tyrosyl or methionyl-tRNA synthetase, putative 0.0049 0.0609 0.0609
Loa Loa (eye worm) thioredoxin reductase 0.0127 1 1
Plasmodium falciparum tRNA import protein tRIP 0.0049 0.0609 0.0609

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 uM Antioxidant activity in bovine heart mitochondria using iron(II) / dihydroxy fumaric acid (DHF) ChEMBL. 8496914
IC50 (binding) = 11 uM Inhibition against peroxidation of liposomal suspension of dilinoleoylphosphatidylcholine (DPLC) intiated by DMVN at 40 degree centigrade ChEMBL. 8496914
Inhibition (binding) = 13 % Percent inhibition at 100 microM against peroxidation of methyl linoleate / DMVN in TBA /methanol medium at 40 degree centigrade ChEMBL. 8496914
RC10 (functional) = 6.2 uM Reducing activity to scavenge 10 uM 1, 1-diphenylpicrylhydrazyl (DPPH) ChEMBL. 8496914

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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