Detailed information for compound 370492

Basic information

Technical information
  • TDR Targets ID: 370492
  • Name: 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(tr ityloxymethyl)oxolan-2-yl]purin-6-one
  • MW: 600.663 | Formula: C36H32N4O5
  • H donors: 2 H acceptors: 4 LogP: 4.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1ncn(c2=O)Cc1ccccc1
  • InChi: 1S/C36H32N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h1-20,23-24,29,31-32,35,41-42H,21-22H2/t29-,31-,32-,35-/m1/s1
  • InChiKey: AUYLAWYEMLZGBM-QSYCCZFCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)tetrahydrofuran-2-yl]purin-6-one
  • 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)-2-tetrahydrofuranyl]-6-purinone
  • 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-1-(phenylmethyl)purin-6-one
  • 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[tri(phenyl)methoxymethyl]oxolan-2-yl]-1-(phenylmethyl)purin-6-one
  • 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[tri(phenyl)methoxymethyl]tetrahydrofuran-2-yl]-1-(phenylmethyl)purin-6-one
  • 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[tri(phenyl)methoxymethyl]-2-tetrahydrofuranyl]-1-(phenylmethyl)-6-purinone
  • 1-(benzyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[tri(phenyl)methoxymethyl]tetrahydrofuran-2-yl]purin-6-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0154 0.0472 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0154 0.0472 1
Echinococcus multilocularis histone deacetylase 0.0092 0.0164 0.0392
Trypanosoma cruzi histone deacetylase 1, putative 0.0154 0.0472 1
Echinococcus granulosus histone deacetylase 0.0092 0.0164 0.0392
Toxoplasma gondii histone deacetylase HDAC2 0.0154 0.0472 1
Trypanosoma brucei histone deacetylase 1 0.0154 0.0472 1
Plasmodium falciparum histone deacetylase 1 0.0154 0.0472 1
Echinococcus granulosus tm gpcr rhodopsin 0.0513 0.2276 0.6389
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0154 0.0472 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0164 0.3467
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0513 0.2276 0.6389
Echinococcus multilocularis histone deacetylase 1 0.0154 0.0472 0.1267
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0073 0.0066 0.1392
Schistosoma mansoni histone deacetylase hda2 0.0065 0.0025 0.0538
Trypanosoma brucei histone deacetylase, putative 0.0092 0.0164 0.3095
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0218 0.0794 0.2183
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Onchocerca volvulus 0.0085 0.0126 0.3431
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.0785 1
Loa Loa (eye worm) histone deacetylase 0.0092 0.0164 0.3467
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0164 0.3095
Onchocerca volvulus Histone deacetylase 10 homolog 0.0065 0.0025 0.0692
Brugia malayi histone deacetylase 11 0.0065 0.0025 0.0538
Trypanosoma brucei histone deacetylase 4 0.0092 0.0164 0.3095
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.3549 0.3506
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0164 0.3095
Toxoplasma gondii histone deacetylase HDAC3 0.0154 0.0472 1
Echinococcus multilocularis histone deacetylase 6 0.0092 0.0164 0.0392
Trypanosoma cruzi histone deacetylase 1, putative 0.0154 0.0472 1
Echinococcus granulosus histone deacetylase 7 0.0092 0.0164 0.0392
Plasmodium vivax histone deacetylase, putative 0.0092 0.0164 0.3095
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0164 0.3467
Loa Loa (eye worm) histone deacetylase 3 0.0154 0.0472 1
Echinococcus multilocularis histone deacetylase 7 0.0092 0.0164 0.0392
Schistosoma mansoni histone deacetylase 0.0154 0.0472 1
Brugia malayi Histone deacetylase 1 0.0154 0.0472 1
Entamoeba histolytica histone deacetylase, putative 0.0154 0.0472 0.5
Leishmania major histone deacetylase, putative 0.0154 0.0472 1
Loa Loa (eye worm) histone deacetylase 11 0.0065 0.0025 0.0538
Brugia malayi Histone deacetylase family protein 0.0092 0.0164 0.3467
Echinococcus multilocularis thymidine phosphorylase 0.0765 0.3549 1
Toxoplasma gondii histone deacetylase HDAC1 0.0092 0.0164 0.3095
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0269 0.1051 0.291
Echinococcus granulosus histone deacetylase 6 0.0098 0.0194 0.0478
Plasmodium vivax hypothetical protein, conserved 0.0076 0.0082 0.1258
Echinococcus granulosus thymidine phosphorylase 0.0765 0.3549 1
Loa Loa (eye worm) histone deacetylase 1 0.0154 0.0472 1
Brugia malayi Histone deacetylase family protein 0.0092 0.0164 0.3467
Plasmodium vivax histone deacetylase 2, putative 0.0092 0.0164 0.3095
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.3549 1
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0076 0.0082 0.1258
Echinococcus multilocularis conserved hypothetical protein 0.0109 0.0248 0.0633
Brugia malayi Matrixin family protein 0.0145 0.0427 0.9054
Onchocerca volvulus Matrix metalloproteinase homolog 0.0133 0.0367 1
Echinococcus multilocularis histone deacetylase 6 0.0098 0.0194 0.0478
Echinococcus multilocularis histone deacetylase 6 0.0092 0.0164 0.0392
Leishmania major histone deacetylase, putative 0.0154 0.0472 1
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Echinococcus granulosus histone deacetylase 6 0.0092 0.0164 0.0392
Brugia malayi histone deacetylase 1 (HD1) 0.0154 0.0472 1
Onchocerca volvulus Matrilysin homolog 0.0133 0.0367 1
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0269 0.1051 0.291
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0164 0.3095
Plasmodium vivax histone deacetylase 1, putative 0.0154 0.0472 1
Echinococcus granulosus histone deacetylase 3 0.0154 0.0472 0.1267
Toxoplasma gondii hypothetical protein 0.0076 0.0082 0.1258
Schistosoma mansoni hypothetical protein 0.0085 0.0126 0.2669
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Loa Loa (eye worm) matrixin family protein 0.0145 0.0427 0.9054
Echinococcus granulosus histone deacetylase 1 0.0154 0.0472 0.1267
Loa Loa (eye worm) hypothetical protein 0.0073 0.0066 0.1392
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0154 0.0472 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0025 0.0538
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Echinococcus granulosus histone deacetylase 6 0.0092 0.0164 0.0392
Schistosoma mansoni histone deacetylase 1 2 3 0.0065 0.0025 0.0538
Echinococcus multilocularis histone deacetylase 3 0.0154 0.0472 0.1267
Schistosoma mansoni histone deacetylase hda2 0.0098 0.0194 0.4108
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.0785 0.0724
Trypanosoma brucei histone deacetylase 3 0.0092 0.0164 0.3095
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0216 0.0785 0.2066
Brugia malayi Hemopexin family protein 0.0085 0.0126 0.2669
Loa Loa (eye worm) hypothetical protein 0.0154 0.0472 1
Loa Loa (eye worm) matrixin family protein 0.0133 0.0367 0.7777
Trichomonas vaginalis histone deacetylase, putative 0.0154 0.0472 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0218 0.0794 0.2183
Plasmodium vivax transporter, putative 0.0076 0.0082 0.1258
Schistosoma mansoni histone deacetylase 0.0154 0.0472 1
Giardia lamblia Histone deacetylase 0.0154 0.0472 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0092 0.0164 0.3467

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 uM Inhibition of human TPase in presence of 100 uM thymidine ChEMBL. 16942029
IC50 (binding) = 11 uM Inhibition of human TPase in presence of 100 uM thymidine ChEMBL. 16942029

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.