Detailed information for compound 108638

Basic information

Technical information
  • TDR Targets ID: 108638
  • Name: Adenosine-5'-[Beta, Gamma-Methylene]Triphosph ate
  • MW: 505.208 | Formula: C11H18N5O12P3
  • H donors: 7 H acceptors: 12 LogP: -5.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC1C(COP(=O)(OP(=O)(CP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
  • InChi: 1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)
  • InChiKey: UFZTZBNSLXELAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
  • [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
  • [[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid
  • [[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
  • [[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid
  • [[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid
  • [[[5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic 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
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Loa Loa (eye worm) TK/ROR protein kinase 0.0196 0.054 1
Echinococcus multilocularis ribonuclease H1 0.0742 0.2537 1
Echinococcus granulosus p2X purinoceptor 4 0.0331 0.1033 0.3942
Schistosoma mansoni phosphoglucomutase 0.0742 0.2537 0.2497
Brugia malayi reverse transcriptase 0.0063 0.0054 0.0214
Echinococcus granulosus p2X purinoceptor 4 0.0331 0.1033 0.3942
Onchocerca volvulus Ribonuclease H1 homolog 0.0742 0.2537 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Toxoplasma gondii ribonuclease HI protein 0.0742 0.2537 1
Trypanosoma brucei ribonuclease H1 0.0742 0.2537 0.2497
Brugia malayi hypothetical protein 0.0063 0.0054 0.0214
Echinococcus multilocularis p2X purinoceptor 4 0.0331 0.1033 0.3942
Schistosoma mansoni P2X receptor subunit 0.0331 0.1033 0.0984
Schistosoma mansoni phosphoglucomutase 0.0742 0.2537 0.2497
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0246 0.4546
Echinococcus multilocularis p2X purinoceptor 4 0.0331 0.1033 0.3942
Brugia malayi RNase H family protein 0.0742 0.2537 1
Schistosoma mansoni hypothetical protein 0.0196 0.054 0.0489
Brugia malayi hypothetical protein 0.0063 0.0054 0.0214
Treponema pallidum ribonuclease H (rnhA) 0.0742 0.2537 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0246 0.4546
Brugia malayi Kringle domain containing protein 0.0196 0.054 0.213
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0742 0.2537 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0196 0.054 0.1958
Brugia malayi Zinc knuckle family protein 0.0063 0.0054 0.0214
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi MH2 domain containing protein 0.0115 0.0246 0.0968
Brugia malayi reverse transcriptase 0.0063 0.0054 0.0214
Trypanosoma brucei RNA helicase, putative 0.2782 1 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi RNase H family protein 0.0742 0.2537 1
Trypanosoma brucei ingi protein (ORF1) 0.0805 0.2768 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Schistosoma mansoni phosphoglucomutase 0.0742 0.2537 0.2497
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Trypanosoma brucei ingi protein (ORF1) 0.0805 0.2768 0.2728
Brugia malayi hypothetical protein 0.0063 0.0054 0.0214
Schistosoma mansoni P2X receptor subunit 0.0164 0.0423 0.0371
Echinococcus granulosus ribonuclease H1 0.0742 0.2537 1
Echinococcus granulosus tissue type plasminogen activator 0.0196 0.054 0.1958
Trypanosoma cruzi ribonuclease H1, putative 0.0742 0.2537 1
Brugia malayi reverse transcriptase 0.0063 0.0054 0.0214
Echinococcus granulosus p2X purinoceptor 4 0.0331 0.1033 0.3942
Mycobacterium tuberculosis Possible maturase 0.0063 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0.054 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi Protein kinase domain containing protein 0.0196 0.054 0.213
Brugia malayi Zinc knuckle family protein 0.0063 0.0054 0.0214
Trypanosoma brucei unspecified product 0.0805 0.2768 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Echinococcus multilocularis p2X purinoceptor 4 0.0331 0.1033 0.3942
Trichomonas vaginalis ribonuclease H1, putative 0.0742 0.2537 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Leishmania major ribonuclease H1, putative 0.0742 0.2537 1
Brugia malayi RNase H family protein 0.0742 0.2537 1
Giardia lamblia Ribonuclease H 0.0742 0.2537 1
Trypanosoma brucei hypothetical protein, conserved 0.0805 0.2768 0.2728
Brugia malayi hypothetical protein 0.0063 0.0054 0.0214
Schistosoma mansoni P2X receptor subunit 0.0331 0.1033 0.0984
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0805 0.2768 0.2728
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0196 0.054 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0196 0.054 0.5
Schistosoma mansoni P2X receptor subunit 0.0164 0.0423 0.0371
Brugia malayi Pao retrotransposon peptidase family protein 0.0063 0.0054 0.0214
Onchocerca volvulus 0.0196 0.054 0.1958
Trypanosoma cruzi hypothetical protein, conserved 0.0196 0.054 0.1958
Trypanosoma cruzi ribonuclease H1, putative 0.0742 0.2537 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) 0 mM Inhibitory constant against rat kidney Methionine adenosyltransferase II; Not determined ChEMBL. 3950912
Ki (binding) 0 mM Inhibitory constant against rat Methionine adenosyltransferase was reported; Not determined ChEMBL. 3950912
Ki (binding) = 0.3 mM Tested for its binding affinity against glycerol kinase (ATP competitive inhibition) ChEMBL. No reference
NE (functional) 0 Agonist activity by measuring Purinoceptor P2Y1-promoted phospholipase C activity in turkey erythrocyte membranes; No effect as either agonist or antagonist at 10 microM ChEMBL. 11985476
NE (functional) 0 Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 1; No effect as either agonist or antagonist at 10 microM ChEMBL. 11985476
NE (functional) 0 Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2; No effect as either agonist or antagonist at 10 microM ChEMBL. 11985476
pKa = 8.4 pKa value of the compound was evaluated ChEMBL. No reference

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

2 literature references were collected for this gene.

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