Detailed information for compound 203106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.159 | Formula: C10H12IN8O3
  • H donors: 3 H acceptors: 5 LogP: -0.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [NH-]=[N+]=NC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1nc(c2c1ncnc2N)I
  • InChi: 1S/C10H11IN8O3/c11-7-4-8(12)14-2-15-9(4)19(17-7)10-6(21)5(20)3(22-10)1-16-18-13/h2-3,5-6,10,20-21H,1H2,(H2,12,14,15)/t3-,5?,6?,10-/m1/s1
  • InChiKey: RLXPVMPOXCZAOL-SKCGNLNTSA-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
Giardia lamblia Methionyl-tRNA synthetase 0.0056 0.0495 1
Brugia malayi methionyl-tRNA synthetase 0.0056 0.0495 0.0495
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0103 0.0103
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0021 0.0152 0.0152
Echinococcus multilocularis methionine tRNA synthetase 0.0056 0.0495 0.0495
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0054 0.0054
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0054 0.0054
Echinococcus granulosus calcium release activated calcium channel 0.1012 1 1
Onchocerca volvulus 0.0035 0.0283 0.2821
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0012 0.0059 0.0059
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Echinococcus granulosus methionine tRNA synthetase 0.0056 0.0495 0.0495
Schistosoma mansoni coup transcription factor 0.0011 0.0054 0.0054
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0054 0.0054
Schistosoma mansoni methionine-tRNA synthetase 0.0056 0.0495 0.0495
Brugia malayi olfactory channel protein osm-9 0.0071 0.065 0.065
Echinococcus granulosus acyl protein thioesterase 12 0.003 0.0238 0.0238
Trypanosoma cruzi lysophospholipase, putative 0.003 0.0238 0.1931
Toxoplasma gondii tRNA ligases class I (M) protein 0.0021 0.0152 0.1002
Loa Loa (eye worm) hypothetical protein 0.0021 0.0152 0.0152
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0054 0.0054
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0021 0.0152 0.2128
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0054 0.0054
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0054 0.0054
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0054 0.0054
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0244 0.0244
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0087 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0054 0.0054
Echinococcus multilocularis lamin 0.0031 0.0244 0.0244
Echinococcus multilocularis ribokinase 0.0012 0.0059 0.0059
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0054 0.0054
Onchocerca volvulus 0.0093 0.0865 1
Brugia malayi Adenosine kinase-like 0.0105 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.1012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0054 0.0054
Onchocerca volvulus 0.0031 0.0244 0.2346
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0054 0.0054
Onchocerca volvulus Ribokinase homolog 0.0012 0.0059 0.0061
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0054 0.0054
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0054 0.0054
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0056 0.0495 1
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.003 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0071 0.065 0.065
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0054 0.0054
Giardia lamblia Leucyl-tRNA synthetase 0.0021 0.0152 0.2128
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0054 0.0054
Brugia malayi intermediate filament protein 0.0031 0.0244 0.0244
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0054 0.0054
Leishmania major methionyl-tRNA synthetase, putative 0.0056 0.0495 0.4708
Schistosoma mansoni adenosine kinase 0.0105 0.0984 0.0984
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0054 0.0054
Brugia malayi nuclear receptor NHR-88 0.0011 0.0054 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0054 0.0054
Leishmania major leucyl-tRNA synthetase, putative 0.0021 0.0152 0.1002
Brugia malayi Ribokinase 0.0012 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0015 0.0087 0.0087
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0054 0.0054
Onchocerca volvulus 0.0031 0.0244 0.2346
Echinococcus multilocularis lamin dm0 0.0031 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0105 0.0984 0.0984
Loa Loa (eye worm) phospholipase/Carboxylesterase 0.003 0.0238 0.0238
Onchocerca volvulus Transmembrane 9 superfamily member 4 homolog 0.0019 0.0126 0.089
Treponema pallidum methionyl-tRNA synthetase 0.0021 0.0152 0.5
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0056 0.0495 0.4708
Treponema pallidum leucyl-tRNA synthetase 0.0021 0.0152 0.5
Brugia malayi ecdysteroid receptor 0.0011 0.0054 0.0054
Schistosoma mansoni ribokinase 0.0012 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0012 0.0059 0.0059
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0244 0.0244
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0056 0.0495 1
Plasmodium falciparum methionine--tRNA ligase 0.0056 0.0495 1
Brugia malayi protein ZK524.3 0.0021 0.0152 0.0152
Wolbachia endosymbiont of Brugia malayi esterase 0.003 0.0238 0.2508
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0021 0.0152 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0239 0.0239
Loa Loa (eye worm) hypothetical protein 0.0014 0.0081 0.0081
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0021 0.0152 0.0152
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0984 1
Echinococcus multilocularis acyl protein thioesterase 1 0.003 0.0238 0.0238
Schistosoma mansoni Protein orai-1 0.1012 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0054 0.0054
Leishmania major lysophospholipase, putative 0.003 0.0238 0.1931
Schistosoma mansoni intermediate filament proteins 0.0031 0.0244 0.0244
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0054 0.0054
Echinococcus multilocularis adenosine kinase 0.0105 0.0984 0.0984
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0054 0.0054
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0054 0.0054
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0984 1
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.003 0.0238 0.0238
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0054 0.0054
Trypanosoma cruzi lysophospholipase, putative 0.003 0.0238 0.1931
Echinococcus granulosus lamin dm0 0.0031 0.0244 0.0244
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0056 0.0495 0.4708
Onchocerca volvulus 0.0012 0.0059 0.0061
Leishmania major adenosine kinase, putative 0.0105 0.0984 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0054 0.0054
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0056 0.0495 1
Schistosoma mansoni adenosine kinase 0.0105 0.0984 0.0984
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0087 0.0087
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0054 0.0054
Echinococcus multilocularis acyl protein thioesterase 12 0.003 0.0238 0.0238
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0054 0.0054
Schistosoma mansoni lamin 0.0031 0.0244 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0054 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Toxoplasma gondii phospholipase/carboxylesterase 0.003 0.0238 0.1931
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0056 0.0495 1
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.0984 1
Brugia malayi hypothetical protein 0.0012 0.0059 0.0059
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0054 0.0054
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0054 0.0054
Echinococcus granulosus adenosine kinase 0.0105 0.0984 0.0984
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0054 0.0054
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0054 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0054 0.0054
Echinococcus multilocularis leucyl tRNA synthetase 0.0021 0.0152 0.0152
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0054 0.0054
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0.0126 0.0727
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0054 0.0054
Trypanosoma brucei lysophospholipase, putative 0.003 0.0238 0.1931
Echinococcus granulosus ribokinase 0.0012 0.0059 0.0059
Echinococcus granulosus lamin 0.0031 0.0244 0.0244
Schistosoma mansoni Protein orai-1 0.1012 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0081 0.0081
Echinococcus multilocularis musashi 0.0031 0.0244 0.0244
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0984 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0021 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0012 0.0059 0.0059
Brugia malayi methionyl-tRNA synthetase 0.0021 0.0152 0.0152
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0054 0.0054
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0056 0.0495 0.0495
Echinococcus multilocularis calcium release activated calcium channel 0.1012 1 1
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.003 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0054 0.0054
Brugia malayi Phospholipase/Carboxylesterase family protein 0.003 0.0238 0.0238
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0054 0.0054
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0054 0.0054
Chlamydia trachomatis lysophospholipase esterase 0.003 0.0238 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0054 0.0054
Brugia malayi steroid hormone receptor 0.0011 0.0054 0.0054
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0054 0.0054
Brugia malayi nuclear hormone receptor 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0031 0.0244 0.0244
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0012 0.0059 0.0059
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0054 0.0054
Echinococcus granulosus acyl protein thioesterase 1 0.003 0.0238 0.0238
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0054 0.0054
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0984 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0054 0.0054
Schistosoma mansoni leucyl-tRNA synthetase 0.0021 0.0152 0.0152
Schistosoma mansoni lamin 0.0031 0.0244 0.0244
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0021 0.0152 0.0152
Onchocerca volvulus Putative pyridoxal kinase 0.0012 0.0059 0.0061
Toxoplasma gondii methionyl-tRNA synthetase 0.0056 0.0495 0.4708
Plasmodium vivax methionine--tRNA ligase, putative 0.0056 0.0495 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0054 0.0054
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0244 0.0244
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0103 0.0103
Echinococcus granulosus intermediate filament protein 0.0031 0.0244 0.0244
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0035 0.0283 0.0283
Schistosoma mansoni methionine-tRNA synthetase 0.0021 0.0152 0.0152
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0056 0.0495 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.1 uM Inhibition of adenosine kinase-induced MMPR (6-methylmercaptopurine riboside) toxicity in human CEM lymphoblasts ChEMBL. 8230132
ID50 (functional) = 5.5 uM Inhibition of human CEM lymphoblast proliferation ChEMBL. 8230132
Ki (binding) = 8.5 uM Inhibition of human placental adenosine kinase ChEMBL. 8230132
Ratio (functional) = 2.6 Selectivity for adenosine kinase, Ratio of non-specific cellular (ID50) and specific MMPR-related (ED50) toxicity ChEMBL. 8230132

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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