Detailed information for compound 23824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.319 | Formula: C11H14N4O3S
  • H donors: 3 H acceptors: 4 LogP: -0.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C[C@@H]1O)n1ccc2c1ncnc2SN
  • InChi: 1S/C11H14N4O3S/c12-19-11-6-1-2-15(10(6)13-5-14-11)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4,12H2/t7-,8?,9?/m1/s1
  • InChiKey: LQNBVCCVUDSJQD-AFPNSQJFSA-N  

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
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0513 0.0643 1
Onchocerca volvulus 0.0513 0.0643 1
Echinococcus granulosus histone deacetylase 6 0.0057 0.0039 0.0566
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0513 0.0643 0.0641
Schistosoma mansoni histone deacetylase 4 5 0.0057 0.0039 0.0566
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0513 0.0643 0.0641
Echinococcus granulosus histone deacetylase 1 0.0074 0.0061 0.0914
Toxoplasma gondii histone deacetylase HDAC1 0.0057 0.0039 0.0036
Brugia malayi Histone deacetylase 1 0.0074 0.0061 0.0914
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0513 0.0643 0.0607
Trypanosoma brucei histone deacetylase, putative 0.0057 0.0039 0.0566
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.0061 0.0914
Loa Loa (eye worm) histone deacetylase 0.0057 0.0039 0.0605
Toxoplasma gondii histone deacetylase HDAC3 0.0074 0.0061 0.0059
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0513 0.0643 1
Brugia malayi histone deacetylase 3 (HD3) 0.0074 0.0061 0.0914
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0513 0.0643 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.7572 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0074 0.0061 0.0059
Brugia malayi histone deacetylase 1 (HD1) 0.0074 0.0061 0.0914
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0513 0.0643 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0513 0.0643 0.0641
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0513 0.0643 0.0641
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0513 0.0643 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.7572 1 1
Trypanosoma brucei histone deacetylase 1 0.0074 0.0061 0.0914
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.7572 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.7572 1 1
Schistosoma mansoni histone deacetylase hda2 0.0063 0.0047 0.069
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0039 0.0566
Leishmania major histone deacetylase, putative 0.0074 0.0061 0.0369
Trypanosoma brucei histone deacetylase 4 0.0057 0.0039 0.0566
Trypanosoma brucei pteridine reductase 1 0.0513 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0008 0.0123
Trichomonas vaginalis hypothetical protein 0.7572 1 1
Leishmania major pteridine reductase 1 0.0513 0.0643 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0513 0.0643 1
Loa Loa (eye worm) histone deacetylase 1 0.0074 0.0061 0.0952
Echinococcus granulosus histone deacetylase 6 0.0057 0.0039 0.0566
Loa Loa (eye worm) hypothetical protein 0.0074 0.0061 0.0952
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.7572 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0513 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0003 0.0042
Loa Loa (eye worm) hypothetical protein 0.0513 0.0643 1
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0039 0.0566
Giardia lamblia Histone deacetylase 0.0074 0.0061 0.5
Plasmodium vivax histone deacetylase, putative 0.0057 0.0039 0.0036
Echinococcus granulosus histone deacetylase 0.0057 0.0039 0.0566
Plasmodium vivax histone deacetylase 1, putative 0.0074 0.0061 0.0059
Leishmania major oxidoreductase-like protein 0.0513 0.0643 1
Brugia malayi Histone deacetylase family protein 0.0057 0.0039 0.0566
Brugia malayi Histone deacetylase family protein 0.0057 0.0039 0.0566
Loa Loa (eye worm) histone deacetylase 11 0.0029 0.0003 0.0042
Schistosoma mansoni dihydropteridine reductase 0.0513 0.0643 1
Loa Loa (eye worm) oxidoreductase 0.0513 0.0643 1
Echinococcus granulosus histone deacetylase 6 0.0063 0.0047 0.069
Echinococcus granulosus histone deacetylase 7 0.0057 0.0039 0.0566
Onchocerca volvulus 0.0513 0.0643 1
Echinococcus multilocularis histone deacetylase 0.0057 0.0039 0.0566
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0513 0.0643 1
Trypanosoma brucei oxidoreductase-like protein 0.0513 0.0643 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0513 0.0643 1
Echinococcus multilocularis histone deacetylase 6 0.0057 0.0039 0.0566
Loa Loa (eye worm) histone deacetylase 7A 0.0057 0.0039 0.0605
Echinococcus multilocularis histone deacetylase 6 0.0063 0.0047 0.069
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.0061 0.0914
Echinococcus granulosus histone deacetylase 3 0.0074 0.0061 0.0914
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.7572 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0057 0.0039 0.0566
Plasmodium falciparum histone deacetylase 1 0.0074 0.0061 0.0022
Schistosoma mansoni histone deacetylase 0.0074 0.0061 0.0914
Plasmodium falciparum enoyl-acyl carrier reductase 0.7572 1 1
Echinococcus multilocularis histone deacetylase 1 0.0074 0.0061 0.0914
Trypanosoma brucei histone deacetylase 3 0.0057 0.0039 0.0566
Leishmania major histone deacetylase, putative 0.0074 0.0061 0.0369
Echinococcus multilocularis histone deacetylase 7 0.0057 0.0039 0.0566
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0513 0.0643 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0513 0.0643 1
Schistosoma mansoni histone deacetylase 4 5 0.0057 0.0039 0.0566
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0513 0.0643 1
Echinococcus multilocularis histone deacetylase 3 0.0074 0.0061 0.0914
Echinococcus multilocularis histone deacetylase 6 0.0057 0.0039 0.0566
Loa Loa (eye worm) retinol dehydrogenase 12 0.0513 0.0643 1
Schistosoma mansoni histone deacetylase 0.0074 0.0061 0.0914
Plasmodium vivax histone deacetylase 2, putative 0.0057 0.0039 0.0036
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0513 0.0643 1
Loa Loa (eye worm) histone deacetylase 3 0.0074 0.0061 0.0952
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0513 0.0643 1

Activities

Activity type Activity value Assay description Source Reference
Cells killed (functional) = 2 % Tested for percent of L1210 cells killed by dose 104 mg/kg administered intraperitoneally ChEMBL. 2319564
T/C (functional) = 101 % Tested for postinoculation lifespan in L1210-inoculated mice at dose 104 mg/kg administered intraperitoneally ChEMBL. 2319564

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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