Detailed information for compound 104513

Basic information

Technical information
  • TDR Targets ID: 104513
  • Name: 2-(2-aminopurin-9-yl)ethoxymethylphosphonic a cid
  • MW: 273.186 | Formula: C8H12N5O4P
  • H donors: 3 H acceptors: 6 LogP: -2.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc2c(n1)n(CCOCP(=O)(O)O)cn2
  • InChi: 1S/C8H12N5O4P/c9-8-10-3-6-7(12-8)13(4-11-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,12)(H2,14,15,16)
  • InChiKey: VFSNCDDPONNCST-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2-amino-9-purinyl)ethoxymethylphosphonic acid
  • 2-(2-azanylpurin-9-yl)ethoxymethylphosphonic acid
  • 113852-42-9
  • 2-Amino-9-(2-(phosphonomethoxy)ethyl)purine
  • Phosphonic acid, ((2-(2-amino-9H-purin-9-yl)ethoxy)methyl)-
  • 2-Amino-9-[2-(phosphonomethoxy)ethyl]purine
  • 9-(2-Phosphonylmethoxyethyl)2-aminopurine
  • AIDS-000271
  • AIDS000271
  • PMEMAP
  • Phosphonic acid, [[2-(2-amino-9H-purin-9-yl)ethoxy]methyl]-

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
Schistosoma mansoni biogenic amine (5HT) receptor 0.0125 0.0541 0.1306
Trichomonas vaginalis conserved hypothetical protein 0.1183 1 0.5
Schistosoma mansoni carbonic anhydrase 0.049 0.3809 1
Entamoeba histolytica carbonic anhydrase, putative 0.049 0.3809 0.5
Mycobacterium ulcerans carbonic anhydrase 0.049 0.3809 0.3571
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0468 0.3611 0.3344
Onchocerca volvulus 0.0198 0.1199 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0251 0.1672 0.031
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0222 0.1408 1
Echinococcus multilocularis serotonin receptor 0.0125 0.0541 0.2901
Echinococcus multilocularis serotonin receptor 0.0125 0.0541 0.2901
Leishmania major carbonic anhydrase family protein, putative 0.049 0.3809 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0541 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.049 0.3809 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0222 0.1408 1
Onchocerca volvulus Putative sulfate transporter 0.0198 0.1199 1
Brugia malayi bZIP transcription factor family protein 0.0085 0.0186 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0541 1
Schistosoma mansoni lipoxygenase 0.0222 0.1408 0.3613
Trichomonas vaginalis conserved hypothetical protein 0.1183 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0944 0.7863 1
Schistosoma mansoni lipoxygenase 0.0118 0.0485 0.1158
Echinococcus granulosus biogenic amine 5HT receptor 0.0125 0.0541 0.2901

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 ug ml-1 Compound was evaluated for inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) YS/R strain; NA=not active ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against vaccinia virus (VV). ChEMBL. 10377214
EC50 (functional) = 0.1 ug ml-1 Inhibitory activity against murine sarcoma virus induced transformation of murine C3H/3T3 embryo fibroblasts ChEMBL. 10377214
EC50 (functional) = 20 ug ml-1 Inhibition of herpes simplex virus type 1 (HSV-1) F strain ChEMBL. 10377214
EC50 (functional) = 20 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) McIntyre strain ChEMBL. 10377214
EC50 (functional) = 27 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK-) 07/1 strain ChEMBL. 10377214
EC50 (functional) = 27 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK-) 07/1 strain ChEMBL. 10377214
EC50 (functional) = 28 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) YS strain ChEMBL. 10377214
EC50 (functional) = 28 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) YS strain ChEMBL. 10377214
EC50 (functional) = 40.9 ug ml-1 Inhibitory activity of compound against human immunodeficiency virus type 1 (HIV-1) induced cytopathogenicity in MT-4 cells ChEMBL. 10377214
EC50 (functional) = 50 ug ml-1 Inhibitory activity against human immunodeficiency virus type 2 (HIV-2) induced cytopathogenicity in MT-4 cells ChEMBL. 10377214
EC50 (functional) = 60 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) OKA strain ChEMBL. 10377214
EC50 (functional) = 60 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) OKA strain ChEMBL. 10377214
EC50 (functional) = 70 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) KOS strain ChEMBL. 10377214
EC50 (functional) = 70 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) Lyons strain ChEMBL. 10377214
EC50 (functional) = 70 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) thymidine kinase (TK) VMW 1837 strain ChEMBL. 10377214
EC50 (functional) = 70 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) thymidine kinase (TK) VMW 1837 strain ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibitory activity against cytomegalovirus (CMV) AD 169 strain ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibitory activity against cytomegalovirus (CMV) Davis strain ChEMBL. 10377214
EC50 (functional) = 150 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) 196 strain ChEMBL. 10377214
EC50 (functional) = 400 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) G strain ChEMBL. 10377214

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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