Detailed information for compound 89782

Basic information

Technical information
  • TDR Targets ID: 89782
  • Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(tri fluoromethoxy)phenyl]methylsulfanyl]purin-9-y l]oxolane-3,4-diol
  • MW: 458.412 | Formula: C18H17F3N4O5S
  • H donors: 3 H acceptors: 6 LogP: 1.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C18H17F3N4O5S/c19-18(20,21)30-10-3-1-9(2-4-10)6-31-16-12-15(22-7-23-16)25(8-24-12)17-14(28)13(27)11(5-26)29-17/h1-4,7-8,11,13-14,17,26-28H,5-6H2/t11-,13-,14-,17-/m1/s1
  • InChiKey: MMDRCAWXEQUPEZ-LSCFUAHRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethoxy)phenyl]methylthio]-9-purinyl]tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-methylol-5-[6-[[4-(trifluoromethoxy)benzyl]thio]purin-9-yl]tetrahydrofuran-3,4-diol
  • 9H-Purine, 9-beta-D-ribofuranosyl-6-[[[4-(trifluoromethoxy)phenyl]methyl]thio]-
  • AIDS-210773
  • AIDS210773

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 29 (equilibrative nucleoside transporter), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter protein Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378
Giardia lamblia Hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi Nucleoside transporter family protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Schistosoma japonicum Equilibrative nucleoside transporter 3, putative Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Entamoeba histolytica nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei purine nucleoside transporter solute carrier family 29 (equilibrative nucleoside transporter), member 1 456 aa 396 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0182 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.4891 0.4863
Echinococcus multilocularis dna polymerase eta 0.0022 0.0212 0.0158
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 0.4891 0.478
Echinococcus multilocularis geminin 0.0176 0.965 0.9648
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0305 0.0252
Loa Loa (eye worm) hypothetical protein 0.0046 0.1712 0.1667
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0212 0.0158
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0182 1 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0182 1 1
Schistosoma mansoni zinc finger protein 0.0022 0.0231 0.0178
Loa Loa (eye worm) hypothetical protein 0.0081 0.3811 0.3777
Trypanosoma brucei phosphoglycerate kinase 0.0067 0.295 0.2797
Schistosoma mansoni bromodomain containing protein 0.0072 0.329 0.3253
Loa Loa (eye worm) hypothetical protein 0.0098 0.4891 0.4863
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0098 0.0043
Brugia malayi Bromodomain containing protein 0.0086 0.411 0.411
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0439 0.0386
Echinococcus granulosus equilibrative nucleoside transporter 0.0098 0.4891 0.4863
Trypanosoma brucei phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0212 0.0158
Onchocerca volvulus Huntingtin homolog 0.0121 0.63 1
Chlamydia trachomatis phosphoglycerate kinase 0.0182 1 0.5
Brugia malayi hypothetical protein 0.0029 0.0625 0.0625
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0625 0.0422
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0625 0.0422
Trypanosoma brucei phosphoglycerate kinase 0.0182 1 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0182 1 1
Treponema pallidum phosphoglycerate kinase 0.0182 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0625 0.0574
Brugia malayi PHD-finger family protein 0.0028 0.0605 0.0605
Entamoeba histolytica nucleoside transporter, putative 0.0098 0.4891 0.478
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0439 0.0386
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0182 1 1
Leishmania major hypothetical protein, conserved 0.0029 0.0625 0.0422
Loa Loa (eye worm) hypothetical protein 0.0121 0.63 0.6279
Echinococcus granulosus zinc finger protein 0.0022 0.0231 0.0178
Brugia malayi Nucleoside transporter family protein 0.0098 0.4891 0.4891
Schistosoma mansoni phosphoglycerate kinase 0.0182 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.1376 0.1329
Loa Loa (eye worm) hypothetical protein 0.0121 0.63 0.6279
Loa Loa (eye worm) hypothetical protein 0.0049 0.1846 0.1801
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Brugia malayi Bromodomain containing protein 0.0044 0.1542 0.1542
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0098 0.4891 0.4863
Brugia malayi hypothetical protein 0.0098 0.4891 0.4891
Schistosoma mansoni phosphoglycerate kinase 0.0182 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0098 0.4891 0.4863
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0182 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.1376 0.1329
Loa Loa (eye worm) hypothetical protein 0.0044 0.1547 0.15
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Trypanosoma brucei phosphoglycerate kinase 0.0182 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0068 0.304 0.3001
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0439 0.0386
Schistosoma mansoni hypothetical protein 0.0024 0.0305 0.0252
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0098 0.4891 0.4863
Plasmodium vivax phosphoglycerate kinase, putative 0.0182 1 1
Brugia malayi hypothetical protein 0.0121 0.63 0.63
Leishmania major phosphoglycerate kinase B, cytosolic 0.0182 1 1
Schistosoma mansoni hypothetical protein 0.0176 0.965 0.9648
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0182 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0625 0.0422
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Echinococcus granulosus geminin 0.0176 0.965 0.9648
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0212 0.0158
Onchocerca volvulus Huntingtin homolog 0.0121 0.63 1
Echinococcus granulosus dna polymerase eta 0.0022 0.0212 0.0158
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0081 0.3844 0.381
Mycobacterium ulcerans phosphoglycerate kinase 0.0182 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 0.4891 0.478
Entamoeba histolytica phosphoglycerate kinase, putative 0.0182 1 1
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0212 0.0158
Leishmania major phosphoglycerate kinase C, glycosomal 0.0182 1 1
Schistosoma mansoni hypothetical protein 0.0176 0.965 0.9648
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0212 0.0158
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0067 0.295 0.2797
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0212 0.0158
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0182 1 0.5
Plasmodium falciparum phosphoglycerate kinase 0.0182 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0212 0.0212
Giardia lamblia Phosphoglycerate kinase 0.0182 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0068 0.304 0.3001
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0212 0.0212
Schistosoma mansoni DNA polymerase eta 0.0022 0.0212 0.0158
Giardia lamblia Hypothetical protein 0.0098 0.4891 0.478
Loa Loa (eye worm) hypothetical protein 0.0098 0.4891 0.4863
Echinococcus granulosus phosphoglycerate kinase 1 0.0182 1 1
Echinococcus multilocularis phosphoglycerate kinase 1 0.0182 1 1
Echinococcus granulosus dna polymerase kappa 0.0022 0.0212 0.0158
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.295 0.2797
Echinococcus multilocularis zinc finger protein 0.0022 0.0231 0.0178
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 0.4891 0.478
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 0.4891 0.478
Brugia malayi Phosphoglycerate kinase 0.0067 0.295 0.295
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0182 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0212 0.0158

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.606 Inhibition of Toxoplasma gondii adenosine kinase ChEMBL. No reference
IC50 (binding) = 24.8 uM Inhibition of Toxoplasma gondii adenosine kinase ChEMBL. No reference
Ki (binding) = 8.15 Inhibition of human ENT1 ChEMBL. 19091561
Ki (binding) = 141 uM Inhibition of Toxoplasma gondii adenosine kinase ChEMBL. No reference
Km (binding) = 140.7 uM Binding affinity at Toxoplasma gondii adenosine kinase. ChEMBL. 15055998
Km (binding) = 140.7 uM Binding affinity at Toxoplasma gondii adenosine kinase. ChEMBL. 15055998
Survival (functional) = 44 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 50 microM ChEMBL. 15055998
Survival (functional) = 44 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 50 microM ChEMBL. 15055998
Survival (functional) = 54.5 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 25 microM ChEMBL. 15055998
Survival (functional) = 54.5 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 25 microM ChEMBL. 15055998
Survival (functional) = 64.9 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 10 microM ChEMBL. 15055998
Survival (functional) = 64.9 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 10 microM ChEMBL. 15055998
Survival (functional) = 93.1 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 5 microM ChEMBL. 15055998
Survival (functional) = 93.1 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 5 microM ChEMBL. 15055998
Survival (functional) = 95.1 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 50 microM ChEMBL. 15055998
Survival (functional) = 95.1 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 50 microM ChEMBL. 15055998
Survival (functional) = 97.4 % Effect of compound on percent survival of human fibroblast cells in culture was determined at 25 microM ChEMBL. 15055998
Survival (functional) = 97.6 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 25 microM ChEMBL. 15055998
Survival (functional) = 97.6 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 25 microM ChEMBL. 15055998
Survival (functional) = 98.6 % Effect of compound on percent survival of human fibroblast cells in culture was determined at 50 microM ChEMBL. 15055998
Survival (functional) = 99.9 % Effect of compound on percent survival of human fibroblast cells in culture was determined at 10 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 0 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 0 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 5 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 10 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of human fibroblast cells in culture was determined at 0 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of human fibroblast cells in culture was determined at 5 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of wild type (RH) strain of Toxoplasma gondii grown in human fibroblast cells at 0 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 0 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 5 microM ChEMBL. 15055998
Survival (functional) = 100 % Effect of compound on percent survival of adenosine kinase deficient strain of Toxoplasma gondii (TgAKe-3) grown in human fibroblast cells at 10 microM ChEMBL. 15055998

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

2 literature references were collected for this gene.

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