Detailed information for compound 164925

Basic information

Technical information
  • TDR Targets ID: 164925
  • Name: (2R,3R,4S,5R)-2-(4-anilino-5-iodopyrrolo[2,3- d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
  • MW: 452.246 | Formula: C17H17IN4O3
  • H donors: 3 H acceptors: 4 LogP: 2.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2Nc1ccccc1)I
  • InChi: 1S/C17H17IN4O3/c1-9-13(23)14(24)17(25-9)22-7-11(18)12-15(19-8-20-16(12)22)21-10-5-3-2-4-6-10/h2-9,13-14,17,23-24H,1H3,(H,19,20,21)/t9-,13-,14-,17-/m1/s1
  • InChiKey: JDMVQQSVUFQLJV-KRQFVHPKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,3R,4S,5R)-2-(4-anilino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-(4-anilino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-methyltetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-(5-iodo-4-phenylazanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-oxolane-3,4-diol
  • (2R,3R,4S,5R)-2-[5-iodo-4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
  • (2R,3R,4S,5R)-2-[5-iodo-4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[5-iodo-4-(phenylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-5-methyltetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[5-iodo-4-(phenylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-oxolane-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
Schistosoma japonicum ko:K00856 adenosine kinase [EC2.7.1.20], 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
Trypanosoma brucei 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
Trypanosoma cruzi adenosine kinase, putative 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
Toxoplasma gondii kinase, pfkB family protein 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
Candida albicans putative adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Neospora caninum GG10762, related 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 mexicana adenosine kinase, putative 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
Trypanosoma cruzi 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
Onchocerca volvulus Get druggable targets OG5_128398 All targets in OG5_128398
Babesia bovis adenosine kinase 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 braziliensis 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
Schistosoma mansoni adenosine kinase 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
Echinococcus multilocularis adenosine kinase 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
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
Echinococcus granulosus histone deacetylase 6 0.0129 0.6381 0.578
Echinococcus granulosus histone deacetylase 0.0129 0.6381 0.578
Echinococcus granulosus histone deacetylase 7 0.0129 0.6381 0.578
Loa Loa (eye worm) hypothetical protein 0.0075 0.1425 0.151
Giardia lamblia Histone deacetylase 0.0162 0.9432 0.5
Schistosoma mansoni histone deacetylase hda2 0.0135 0.6924 0.6413
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0162 0.9432 0.5
Schistosoma mansoni hypothetical protein 0.0168 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0162 0.9432 1
Echinococcus multilocularis histone deacetylase 0.0129 0.6381 0.578
Trypanosoma brucei adenosine kinase, putative 0.0105 0.4173 0.3433
Brugia malayi Histone deacetylase 1 0.0162 0.9432 1
Brugia malayi histone deacetylase 3 (HD3) 0.0162 0.9432 1
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.4173 0.3433
Echinococcus multilocularis histone deacetylase 6 0.0129 0.6381 0.578
Leishmania major histone deacetylase, putative 0.0129 0.6381 0.4199
Toxoplasma gondii histone deacetylase HDAC1 0.0129 0.6381 0.619
Echinococcus multilocularis adenosine kinase 0.0105 0.4173 0.3205
Echinococcus multilocularis histone deacetylase 6 0.0135 0.6924 0.6413
Echinococcus granulosus histone deacetylase 6 0.0135 0.6924 0.6413
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.4173 0.4425
Brugia malayi histone deacetylase 1 (HD1) 0.0162 0.9432 1
Brugia malayi Histone deacetylase family protein 0.0129 0.6381 0.619
Plasmodium falciparum histone deacetylase 1 0.0162 0.9432 1
Toxoplasma gondii histone deacetylase HDAC2 0.0162 0.9432 1
Loa Loa (eye worm) histone deacetylase 0.0129 0.6381 0.6766
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Echinococcus granulosus histone deacetylase 3 0.0162 0.9432 0.9337
Schistosoma mansoni histone deacetylase 0.0162 0.9432 0.9337
Trypanosoma brucei histone deacetylase 3 0.0129 0.6381 0.619
Trypanosoma cruzi histone deacetylase, putative 0.0129 0.6381 0.619
Loa Loa (eye worm) histone deacetylase 7A 0.0129 0.6381 0.6766
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.4173 0.3433
Trypanosoma brucei histone deacetylase, putative 0.0129 0.6381 0.619
Trypanosoma cruzi histone deacetylase, putative 0.0129 0.6381 0.619
Echinococcus multilocularis histone deacetylase 1 0.0162 0.9432 0.9337
Echinococcus multilocularis histone deacetylase 6 0.0129 0.6381 0.578
Trypanosoma cruzi histone deacetylase, putative 0.0129 0.6381 0.619
Echinococcus granulosus histone deacetylase 6 0.0129 0.6381 0.578
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Echinococcus multilocularis histone deacetylase 3 0.0162 0.9432 0.9337
Trypanosoma brucei histone deacetylase 1 0.0162 0.9432 1
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0162 0.9432 1
Plasmodium vivax histone deacetylase, putative 0.0129 0.6381 0.619
Loa Loa (eye worm) histone deacetylase 11 0.0075 0.1425 0.151
Schistosoma mansoni histone deacetylase 0.0162 0.9432 0.9337
Trypanosoma cruzi histone deacetylase 1, putative 0.0162 0.9432 1
Schistosoma mansoni hypothetical protein 0.0168 1 1
Trypanosoma brucei histone deacetylase 4 0.0129 0.6381 0.619
Leishmania major histone deacetylase, putative 0.0162 0.9432 1
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.4173 0.3433
Schistosoma mansoni adenosine kinase 0.0105 0.4173 0.3205
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.9432 1
Loa Loa (eye worm) histone deacetylase 3 0.0162 0.9432 1
Leishmania major histone deacetylase, putative 0.0129 0.6381 0.4199
Onchocerca volvulus 0.0093 0.3071 1
Brugia malayi Adenosine kinase-like 0.0105 0.4173 0.3433
Trichomonas vaginalis histone deacetylase, putative 0.0162 0.9432 0.5
Echinococcus granulosus histone deacetylase 1 0.0162 0.9432 0.9337
Echinococcus multilocularis geminin 0.0168 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0162 0.9432 1
Trypanosoma brucei adenosine kinase, putative 0.0105 0.4173 0.3433
Leishmania major histone deacetylase, putative 0.0162 0.9432 1
Plasmodium vivax histone deacetylase 2, putative 0.0129 0.6381 0.619
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0162 0.9432 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0129 0.6381 0.578
Schistosoma mansoni histone deacetylase 4 5 0.0129 0.6381 0.578
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0162 0.9432 0.5
Entamoeba histolytica histone deacetylase, putative 0.0162 0.9432 0.5
Echinococcus granulosus adenosine kinase 0.0105 0.4173 0.3205
Echinococcus multilocularis histone deacetylase 7 0.0129 0.6381 0.578
Loa Loa (eye worm) histone deacetylase 1 0.0162 0.9432 1
Schistosoma mansoni adenosine kinase 0.0105 0.4173 0.3205
Brugia malayi Histone deacetylase family protein 0.0129 0.6381 0.619

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 uM Inhibition of recombinant human adenosine kinase ChEMBL. 10956197
IC50 (binding) = 0.1 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.