Detailed information for compound 335817

Basic information

Technical information
  • TDR Targets ID: 335817
  • Name: 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di hydroxy-4-methyloxolan-2-yl]ethylphosphonic a cid
  • MW: 359.275 | Formula: C12H18N5O6P
  • H donors: 5 H acceptors: 8 LogP: -3.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@@H](CCP(=O)(O)O)O[C@H]([C@]1(C)O)n1cnc2c1ncnc2N
  • InChi: 1S/C12H18N5O6P/c1-12(19)8(18)6(2-3-24(20,21)22)23-11(12)17-5-16-7-9(13)14-4-15-10(7)17/h4-6,8,11,18-19H,2-3H2,1H3,(H2,13,14,15)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1
  • InChiKey: BQXDCQJLGANQHG-YUTYNTIBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]ethylphosphonic acid
  • 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyl-2-tetrahydrofuranyl]ethylphosphonic acid
  • 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyl-oxolan-2-yl]ethylphosphonic acid
  • 2-[(2R,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]ethylphosphonic acid
  • 2-[(2R,3R,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-4-methyl-2-tetrahydrofuranyl]ethylphosphonic acid

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
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0081 0.3093 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0901 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0901 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.1208 0.1208
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0169 0.0169
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0891 0.1294
Trypanosoma brucei glucosidase, putative 0.0035 0.0901 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.6885 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0891 0.1294
Schistosoma mansoni alpha-glucosidase 0.0137 0.5814 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0901 0.0551
Loa Loa (eye worm) hypothetical protein 0.004 0.1118 0.1118
Echinococcus granulosus zinc finger protein 0.0019 0.0119 0.0173
Onchocerca volvulus 0.0092 0.3643 0.5
Echinococcus multilocularis zinc finger protein 0.0019 0.0119 0.0173
Loa Loa (eye worm) hypothetical protein 0.0038 0.1006 0.1006
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0081 0.3093 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0901 0.5
Brugia malayi Bromodomain containing protein 0.0074 0.2735 0.2455
Schistosoma mansoni zinc finger protein 0.0019 0.0119 0.0205
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0259 0.0376
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0901 0.1309
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0901 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0901 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0259 0.0446
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2013 0.2924
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0901 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.6885 0.6765
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0029 0.0029
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0901 0.0901
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.483 0.483
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0901 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0169 0.0291
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0901 0.1309
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2013 0.2924
Loa Loa (eye worm) hypothetical protein 0.0069 0.2533 0.2533
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0901 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.3093 0.3093
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0901 0.5
Brugia malayi MH2 domain containing protein 0.0117 0.483 0.4631
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.483 0.483
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0901 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0901 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0901 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0259 0.0376
Schistosoma mansoni alpha glucosidase 0.0035 0.0901 0.155
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0901 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.1003 0.0656
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.6885 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.2182 0.3753
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.6885 0.6885
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.6885 1
Schistosoma mansoni alpha-glucosidase 0.0137 0.5814 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 300 uM Cytotoxicity of the compound determined in Huh 7 cells ChEMBL. 15828825
EC50 (functional) = 35 uM Effective concentration of the compound against Huh 7 cells ChEMBL. 15828825

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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