Detailed information for compound 274597

Basic information

Technical information
  • TDR Targets ID: 274597
  • Name: [2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-p hosphonooxypropyl] dihydrogen phosphate
  • MW: 415.19 | Formula: C9H15N5O10P2
  • H donors: 6 H acceptors: 10 LogP: -3.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1nc(O)c2c(n1)n(COC(COP(=O)(O)O)COP(=O)(O)O)cn2
  • InChi: 1S/C9H15N5O10P2/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-22-5(1-23-25(16,17)18)2-24-26(19,20)21/h3,5H,1-2,4H2,(H2,16,17,18)(H2,19,20,21)(H3,10,12,13,15)
  • InChiKey: XKEDVXJHPVQCFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-phosphonooxy-propyl] dihydrogen phosphate
  • [2-[(2-azanyl-6-oxo-3H-purin-9-yl)methoxy]-3-phosphonooxy-propyl] dihydrogen phosphate
  • [2-[(2-amino-6-keto-3H-purin-9-yl)methoxy]-3-phosphonooxy-propyl] dihydrogen phosphate
  • 9-(1,3-dihydroxy-2-propoxymethyl)-guanine-bis(monophosphate)
  • 91516-84-6
  • 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[2-(phosphonooxy)-1-[(phosphonooxy)methyl]ethoxy]methyl]-
  • AIDS-191139
  • AIDS191139
  • 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-(phosphonooxy)-1-((phosphonooxy)methyl)ethoxy)methyl)-
  • DPGBM

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
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0618 0.379 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0618 0.379 0.5
Loa Loa (eye worm) hypothetical protein 0.0618 0.379 0.3742
Schistosoma mansoni pyruvate dehydrogenase 0.0618 0.379 0.3742
Brugia malayi kinase, mitochondrial precursor 0.0618 0.379 0.3742
Loa Loa (eye worm) hypothetical protein 0.122 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0618 0.379 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.122 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0618 0.379 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0618 0.379 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0584 0.3436 0.3385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.122 1 1
Onchocerca volvulus 0.122 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0258 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.122 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0258 0.0077 1
Onchocerca volvulus 0.1064 0.8389 0.8376
Schistosoma mansoni pyruvate dehydrogenase 0.0584 0.3436 0.3385
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0618 0.379 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.4 uM In vitro antiviral activity was measured against HSV-1(F) in Vero cells ChEMBL. 3009811
ID50 (functional) = 5 uM In vitro antiviral activity was measured against HSV-2(G) in Vero cells ChEMBL. 3009811
ID50 (functional) = 8 uM In vitro antiviral activity was measured against HCMV(AD-169) in MRC5 cells ChEMBL. 3009811
ID50 (functional) = 8 uM In vitro antiviral activity was measured against HCMV(AD-169) in MRC5 cells ChEMBL. 3009811
ID50 (functional) = 13 uM In vitro antiviral activity was measured against HSV-1 (F delta 305) in Vero cells ChEMBL. 3009811
ID50 (functional) > 200 uM In vitro antiviral activity was measured against HSV-1 (MP-PAA/DHPG) in Vero cells ChEMBL. 3009811
ID50 (functional) = 800 uM In vitro anticellular activity was measured against vero cells ChEMBL. 3009811
MST (functional) = 9.6 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 5 mg/kg dose ChEMBL. 3009811
MST (functional) = 9.6 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 5 mg/kg dose ChEMBL. 3009811
MST (functional) = 10.6 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 20 mg/kg dose ChEMBL. 3009811
MST (functional) = 10.6 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 20 mg/kg dose ChEMBL. 3009811
MST (functional) = 10.8 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 10 mg/kg dose ChEMBL. 3009811
MST (functional) = 10.8 day Effect of of the compound on mean survival time upon oral treatment on HSV-2 induced mortality in mice at 10 mg/kg dose ChEMBL. 3009811
MST increase (functional) 0 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 5 mg/kg dose; NS=Not significant ChEMBL. 3009811
MST increase (functional) < 0.02 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 20 mg/kg dose ChEMBL. 3009811
MST increase (functional) < 0.05 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 10 mg/kg dose ChEMBL. 3009811
Survivor increase (functional) 0 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 20 mg/kg dose; NS=Not significant ChEMBL. 3009811
Survivor increase (functional) 0 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 10 mg/kg dose; NS=Not significant ChEMBL. 3009811
Survivor increase (functional) 0 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 5 mg/kg dose; NS=Not significant ChEMBL. 3009811
Survivors (functional) = 4 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 10 mg/kg dose; 4/20 ChEMBL. 3009811
Survivors (functional) = 6 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 20 mg/kg dose; 6/20 ChEMBL. 3009811
Survivors (functional) = 8 Effect of oral treatment with compound on HSV-2 induced mortality in mice at 5 mg/kg dose ChEMBL. 3009811

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.