Detailed information for compound 213058

Basic information

Technical information
  • TDR Targets ID: 213058
  • Name: 2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinoth ioyloxymethyl)oxolane-3,4-diol
  • MW: 363.287 | Formula: C10H14N5O6PS
  • H donors: 5 H acceptors: 7 LogP: -1.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=S)(O)O
  • InChi: 1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)
  • InChiKey: UBCPYVAQZGCDJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)tetrahydrofuran-3,4-diol
  • 2-adenin-9-yl-5-(dihydroxythiophosphoryloxymethyl)tetrahydrofuran-3,4-diol
  • adenosine 5'-phosphorothioate
  • 2-(6-amino-9-purinyl)-5-(dihydroxyphosphinothioyloxymethyl)tetrahydrofuran-3,4-diol
  • 2-(6-aminopurin-9-yl)-5-(dihydroxythiophosphoryloxymethyl)tetrahydrofuran-3,4-diol

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
Trypanosoma cruzi lanosterol synthase, putative 0.05 0.2849 0.1302
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0172 0.0172
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.1717 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1492 0.8676 0.8676
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0172 0.0172
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0387 0.2182 0.2941
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.05 0.2849 0.3829
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.05 0.2849 0.3274
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0048 1
Schistosoma mansoni hypothetical protein 0.0033 0.0105 0.0105
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1259 0.7305 0.7305
Onchocerca volvulus 0.0235 0.1292 0.583
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0013 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1259 0.7305 0.6906
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0387 0.2182 0.2145
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0606 0.0606
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0172 0.0172
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0387 0.2182 0.2182
Plasmodium falciparum protein farnesyltransferase subunit beta 0.1259 0.7305 0.8418
Brugia malayi MH2 domain containing protein 0.0119 0.0606 0.0606
Onchocerca volvulus 0.0387 0.2182 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0033 0.0105 0.0105
Mycobacterium ulcerans hypothetical protein 0.0024 0.0048 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0048 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0387 0.2182 0.2182
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0387 0.2182 0.2504
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.05 0.2849 0.3829
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1259 0.7305 0.6906
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0105 0.0105
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0084 0.0084
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.05 0.2849 0.2815
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1492 0.8676 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0048 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0048 0.0048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0172 0.0172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0196 0.0196
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1492 0.8676 1
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.1259 0.7305 0.7292
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0084 0.0084
Trypanosoma cruzi protein farnesyltransferase, putative 0.1259 0.7305 1
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.05 0.2849 0.2849
Loa Loa (eye worm) hypothetical protein 0.0122 0.0624 0.0624
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0196 0.0196
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.1492 0.8676 0.8676
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0387 0.2182 0.2182
Onchocerca volvulus 0.003 0.0084 0.0168
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0013 0.002
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.05 0.2849 0.3274
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0387 0.2182 0.2182
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0077 0.0077
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1492 0.8676 0.8479
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0048
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0172 0.0172
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0084 0.0084
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1259 0.7305 0.6906
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0387 0.2182 0.2504
Loa Loa (eye worm) hypothetical protein 0.05 0.2849 0.2849
Brugia malayi hypothetical protein 0.0122 0.0624 0.0624
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0048 0.0143
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0084 0.0084
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1259 0.7305 0.7305
Brugia malayi Pre-SET motif family protein 0.0207 0.1124 0.1124
Loa Loa (eye worm) hypothetical protein 0.003 0.0084 0.0084
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1105 0.6403 0.5869
Loa Loa (eye worm) hypothetical protein 0.0049 0.0196 0.0196
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0048 0.5
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1492 0.8676 0.8669
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0196 0.0196
Plasmodium vivax farnesyltransferase beta subunit, putative 0.1259 0.7305 0.8418
Loa Loa (eye worm) hypothetical protein 0.05 0.2849 0.2849
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0084 0.0084
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0048 0.0048
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0387 0.2182 0.2182
Giardia lamblia Rab geranylgeranyltransferase 0.05 0.2849 0.1027
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0048
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0606 0.0606
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1492 0.8676 0.8479
Loa Loa (eye worm) hypothetical protein 0.1492 0.8676 0.8676
Giardia lamblia Rab geranylgeranyltransferase 0.1492 0.8676 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.1259 0.7305 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0048 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0172 0.0172
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.05 0.2849 0.1302
Onchocerca volvulus Huntingtin homolog 0.0122 0.0624 0.2702
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.05 0.2849 0.2849
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1259 0.7305 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1717 1 1
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.05 0.2849 0.2849
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1717 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0624 0.0624
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1259 0.7305 0.6906
Giardia lamblia Prenyltransferase 0.1259 0.7305 0.789
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1259 0.7305 0.6906
Onchocerca volvulus Huntingtin homolog 0.0122 0.0624 0.2702
Plasmodium vivax geranylgeranyltransferase, putative 0.05 0.2849 0.3274
Plasmodium vivax SET domain protein, putative 0.003 0.0084 0.0082
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1717 1 1
Leishmania major geranylgeranyltransferase, putative 0.05 0.2849 0.386
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1492 0.8676 0.8676
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1717 1 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1492 0.8676 0.8676
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1492 0.8676 0.8479
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0172 0.0172
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0048 1
Brugia malayi Pre-SET motif family protein 0.003 0.0084 0.0084
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0048 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0048 0.0048
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0387 0.2182 0.1022
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0387 0.2182 0.2182
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1259 0.7305 0.6906
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0048 0.0143
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0172 0.0172
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.1124 0.1124
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0084 0.0084
Leishmania major farnesyltransferase beta subunit 0.1259 0.7305 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0084 0.0084
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0387 0.2182 0.2182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0172 0.0172
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0758 0.4366 0.5025
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.05 0.2849 0.1788
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1492 0.8676 0.8676
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.05 0.2849 0.1788
Echinococcus granulosus protein farnesyltransferase subunit beta 0.1259 0.7305 0.7305
Toxoplasma gondii hypothetical protein 0.0387 0.2182 0.2906
Trypanosoma cruzi lanosterol synthase, putative 0.05 0.2849 0.1302
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1259 0.7305 1
Toxoplasma gondii hypothetical protein 0.1105 0.6403 0.875
Schistosoma mansoni protein farnesyltransferase subunit beta 0.1259 0.7305 0.7305
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.1259 0.7305 0.7305
Trypanosoma cruzi hypothetical protein, conserved 0.05 0.2849 0.1302
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.1717 1 1
Trypanosoma brucei lanosterol synthase 0.05 0.2849 0.1302
Loa Loa (eye worm) hypothetical protein 0.0018 0.0013 0.0013
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.1717 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0048 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0048 0.5
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.05 0.2849 1
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.05 0.2849 0.1302
Plasmodium falciparum geranylgeranyltransferase, putative 0.05 0.2849 0.3274
Trypanosoma cruzi hypothetical protein, conserved 0.05 0.2849 0.1302
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0048

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 nM Compound was evaluated for its agonistic activity towards P2Y purinoceptor 1 in turkey erythrocyte membranes; NE=No effect ChEMBL. 10479295

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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