Detailed information for compound 566983

Basic information

Technical information
  • TDR Targets ID: 566983
  • Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dih ydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-p hosphinothioyl] dihydrogen phosphate
  • MW: 443.267 | Formula: C10H15N5O9P2S
  • H donors: 5 H acceptors: 9 LogP: -3.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)S)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
  • InChi: 1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-26(21,27)24-25(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,27)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,26?/m1/s1
  • InChiKey: LPUNOWSWFBIBQH-JVXRWYCYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate
  • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphinothioyl] dihydrogen phosphate
  • [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl] dihydrogen phosphate
  • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate
  • adenosine 5'-O-(1-thiodiphosphate)
  • [[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphinothioyl] dihydrogen phosphate
  • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl] dihydrogen phosphate
  • 51777-22-1
  • Adenosine,-5'-P'-ester with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2)
  • Adpalphas
  • ADP alpha S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 11 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2Y, G-protein coupled, 1 Starlite/ChEMBL References
Homo sapiens PPAN-P2RY11 readthrough References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni peter pan-related Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium berghei BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum ko:K08709 nuclear receptor, other families, insect, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum expressed protein Get druggable targets OG5_127732 All targets in OG5_127732
Toxoplasma gondii brix domain-containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania braziliensis peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma brucei brix domain containing protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Cryptosporidium parvum S.cerevisiae Ssf2p/drosophila peter pan like protein that has an IMP4 domain at its N-terminus and is involved in rRNA processin Get druggable targets OG5_127732 All targets in OG5_127732
Neospora caninum hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma cruzi peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Candida albicans brix domain protein similar to S. cerevisiae SSF1 () and SSF2 (YDR312W) nucleolar proteins involved in ribosomal large subunit b Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus multilocularis peter pan Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma cruzi peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Onchocerca volvulus Peter pan protein homolog Get druggable targets OG5_127732 All targets in OG5_127732
Babesia bovis Brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma congolense peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania mexicana peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania donovani peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium knowlesi BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127732 All targets in OG5_127732
Cryptosporidium hominis RNA-binding protein Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus granulosus peter pan Get druggable targets OG5_127732 All targets in OG5_127732
Entamoeba histolytica brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Brugia malayi Brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania infantum peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Giardia lamblia Peter pan protein Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum ko:K08387 purinergic receptor P2Y, G protein-coupled, 11, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma mansoni peter pan-related Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus granulosus zinc finger protein 598 Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium falciparum BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_127732 All targets in OG5_127732
Trichomonas vaginalis ssf, putative Get druggable targets OG5_127732 All targets in OG5_127732
Loa Loa (eye worm) brix domain-containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania major peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Theileria parva hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus multilocularis zinc finger protein 598 Get druggable targets OG5_127732 All targets in OG5_127732
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis peter pan 0.0075 0.6526 0.6526
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0605 0.0605
Echinococcus granulosus acetylcholinesterase 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0605 0.0605
Echinococcus granulosus carboxylesterase 5A 0.0105 1 1
Echinococcus multilocularis zinc finger protein 598 0.0075 0.6473 0.6473
Plasmodium falciparum BRIX domain, putative 0.0075 0.6526 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0605 0.0605
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0018 0 0.5
Trypanosoma brucei brix domain containing protein, putative 0.0075 0.6526 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0018 0 0.5
Schistosoma mansoni peter pan-related 0.0075 0.6526 0.6526
Brugia malayi Brix domain containing protein 0.0075 0.6526 0.6526
Trypanosoma cruzi peter pan protein, putative 0.0075 0.6526 1
Onchocerca volvulus Peter pan protein homolog 0.0075 0.6526 1
Loa Loa (eye worm) carboxylesterase 0.0105 1 1
Entamoeba histolytica brix domain containing protein 0.0075 0.6526 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0605 1
Echinococcus multilocularis carboxylesterase 5A 0.0105 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0018 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0034 0.1792 0.1792
Schistosoma mansoni peter pan-related 0.0075 0.6526 0.6526
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0605 0.0605
Loa Loa (eye worm) cytochrome P450 family protein 0.0034 0.1792 0.1792
Trichomonas vaginalis ssf, putative 0.0075 0.6526 1
Giardia lamblia Peter pan protein 0.0075 0.6526 0.5
Echinococcus multilocularis acetylcholinesterase 0.0105 1 1
Plasmodium vivax hypothetical protein, conserved 0.0075 0.6526 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0105 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0105 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0605 0.0605
Loa Loa (eye worm) brix domain-containing protein 0.0075 0.6526 0.6526
Echinococcus granulosus acetylcholinesterase 0.0105 1 1
Echinococcus granulosus peter pan 0.0075 0.6526 0.6526
Brugia malayi Carboxylesterase family protein 0.0105 1 1
Echinococcus granulosus zinc finger protein 598 0.0075 0.6473 0.6473
Echinococcus multilocularis acetylcholinesterase 0.0105 1 1
Toxoplasma gondii brix domain-containing protein 0.0075 0.6526 0.5
Leishmania major peter pan protein, putative 0.0075 0.6526 1
Trypanosoma cruzi peter pan protein, putative 0.0075 0.6526 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.08 uM Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay ChEMBL. 26447940
EC50 (binding) = 0.13 uM Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay ChEMBL. 26447940
EC50 (binding) = 4.5 uM Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay ChEMBL. 26447940
EC50 (binding) = 8.7 uM Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay ChEMBL. 26447940
T1/2 (ADMET) = 14.5 hr Half life in human serum at 37 degC by HPLC analysis ChEMBL. 26447940

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.