Detailed information for compound 164454

Basic information

Technical information
  • TDR Targets ID: 164454
  • Name: (2R,3R,4S,5R)-2-(4-anilinopyrrolo[2,3-d]pyrim idin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
  • MW: 342.349 | Formula: C17H18N4O4
  • H donors: 4 H acceptors: 5 LogP: 0.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2Nc1ccccc1
  • InChi: 1S/C17H18N4O4/c22-8-12-13(23)14(24)17(25-12)21-7-6-11-15(18-9-19-16(11)21)20-10-4-2-1-3-5-10/h1-7,9,12-14,17,22-24H,8H2,(H,18,19,20)/t12-,13-,14-,17-/m1/s1
  • InChiKey: BOYZSDZEODWABV-VMUDFCTBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S,5R)-2-(4-anilinopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-(4-anilino-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylazanylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
  • (2R,3R,4S,5R)-2-(4-anilinopyrrolo[2,3-d]pyrimidin-7-yl)-5-methylol-tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(phenylamino)-7-pyrrolo[2,3-d]pyrimidinyl]tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-methylol-5-[4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Cryptosporidium parvum adenosine kinase like ribokinase Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus granulosus adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania mexicana adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Brugia malayi Adenosine kinase-like Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania major adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Toxoplasma gondii kinase, pfkB family protein Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Babesia bovis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania infantum adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania donovani adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Neospora caninum GG10762, related Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma japonicum ko:K00856 adenosine kinase [EC2.7.1.20], putative Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus multilocularis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma congolense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans putative adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Onchocerca volvulus Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania braziliensis adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi adenosine kinase, putative adenosine kinase 345 aa 337 aa 35.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis DNA gyrase subunit B 0.011 0.3184 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0202 1 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.2832 0.2832
Leishmania major DNA topoisomerase ii 0.0182 0.85 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0147 0.5902 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0067 0 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0202 1 1
Plasmodium falciparum DNA topoisomerase 2 0.0202 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0202 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0067 0 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0182 0.85 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0159 0.6816 0.7029
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0067 0 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0159 0.6816 0.7029
Trypanosoma brucei DNA topoisomerase ii 0.0159 0.6816 0.7029
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0182 0.85 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0147 0.5902 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0182 0.85 1
Plasmodium vivax DNA topoisomerase II, putative 0.0202 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0202 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.5096 0.4103
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0067 0 0.5
Schistosoma mansoni DNA topoisomerase II 0.0202 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.0159 0.6816 0.7029
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0202 1 1
Brugia malayi Probable DNA topoisomerase II 0.0202 1 1
Giardia lamblia DNA topoisomerase II 0.0194 0.9342 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0202 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0147 0.5902 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.2832 0.138
Loa Loa (eye worm) hypothetical protein 0.0136 0.5096 0.4103
Loa Loa (eye worm) TOPoisomerase family member 0.0202 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0182 0.85 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.25 uM Inhibition of recombinant human adenosine kinase ChEMBL. 10956197
IC50 (binding) = 1.25 uM Inhibition of recombinant human adenosine kinase ChEMBL. 10956197

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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