Detailed information for compound 1743527

Basic information

Technical information
  • TDR Targets ID: 1743527
  • Name: [(2R,3S,5R)-5-(2-amino-6-methylaminopurin-9-y l)-2-(phosphonooxymethyl)oxolan-3-yl] dihydro gen phosphate
  • MW: 440.243 | Formula: C11H18N6O9P2
  • H donors: 6 H acceptors: 9 LogP: -3.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNc1nc(N)nc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O
  • InChi: 1S/C11H18N6O9P2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)7-2-5(26-28(21,22)23)6(25-7)3-24-27(18,19)20/h4-7H,2-3H2,1H3,(H2,18,19,20)(H2,21,22,23)(H3,12,13,15,16)/t5-,6+,7+/m0/s1
  • InChiKey: CZSSROCWQDWVAX-RRKCRQDMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2R,3S,5R)-5-(2-amino-6-methylamino-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2R,3S,5R)-5-(2-amino-6-methylamino-9-purinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2R,3S,5R)-5-(2-amino-6-methylamino-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Meleagris gallopavo P2Y purinoceptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative P2Y purinoceptor 1   362 aa 300 aa 22.3 %
Echinococcus multilocularis allatostatin A receptor P2Y purinoceptor 1   362 aa 341 aa 23.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR P2Y purinoceptor 1   362 aa 325 aa 21.5 %
Schistosoma japonicum Rhodopsin, putative P2Y purinoceptor 1   362 aa 296 aa 22.0 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 299 aa 21.4 %
Loa Loa (eye worm) hypothetical protein P2Y purinoceptor 1   362 aa 327 aa 23.2 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 309 aa 22.3 %
Echinococcus granulosus neuropeptide receptor P2Y purinoceptor 1   362 aa 298 aa 26.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor P2Y purinoceptor 1   362 aa 329 aa 23.7 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 332 aa 24.7 %
Echinococcus granulosus allatostatin A receptor P2Y purinoceptor 1   362 aa 341 aa 22.6 %
Echinococcus multilocularis G protein coupled receptor 139 P2Y purinoceptor 1   362 aa 331 aa 19.9 %
Echinococcus multilocularis neuropeptide receptor P2Y purinoceptor 1   362 aa 297 aa 26.3 %
Onchocerca volvulus P2Y purinoceptor 1   362 aa 307 aa 23.8 %
Loa Loa (eye worm) hypothetical protein P2Y purinoceptor 1   362 aa 326 aa 23.3 %
Schistosoma mansoni opsin-like receptor P2Y purinoceptor 1   362 aa 329 aa 22.2 %
Brugia malayi putative neuropeptide receptor NPR1 P2Y purinoceptor 1   362 aa 334 aa 22.8 %
Loa Loa (eye worm) neuropeptide F receptor P2Y purinoceptor 1   362 aa 311 aa 20.9 %
Schistosoma mansoni neuropeptide F-like receptor P2Y purinoceptor 1   362 aa 350 aa 22.9 %
Brugia malayi ORL1-like opioid receptor P2Y purinoceptor 1   362 aa 348 aa 23.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus c-Jun N-terminal kinases 0.0457 1 1
Schistosoma mansoni o-methyltransferase 0.0038 0.0662 0.0662
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0457 1 1
Onchocerca volvulus 0.0038 0.0662 1
Brugia malayi O-methyltransferase 0.0038 0.0662 0.0662
Mycobacterium ulcerans O-methyltransferase 0.0364 0.7936 1
Brugia malayi O-methyltransferase family protein 0.0038 0.0662 0.0662
Schistosoma mansoni o-methyltransferase 0.0038 0.0662 0.0662
Schistosoma mansoni o-methyltransferase 0.0038 0.0662 0.0662
Schistosoma mansoni o-methyltransferase 0.0038 0.0662 0.0662
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0038 0.0662 0.5
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0038 0.0662 0.5
Loa Loa (eye worm) O-methyltransferase 0.0038 0.0662 0.0662
Brugia malayi O-methyltransferase family protein 0.0038 0.0662 0.0662
Brugia malayi O-methyltransferase family protein 0.0038 0.0662 0.0662
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0326 0.7093 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0457 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0662 0.0662
Schistosoma mansoni serine/threonine protein kinase 0.0457 1 1
Onchocerca volvulus 0.0038 0.0662 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.85 uM Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts ChEMBL. 10715151
IC50 (functional) = 1.85 uM In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes. ChEMBL. 10229631
Increase (functional) = 4 % Agonist activity for stimulation of PLC at P2Y purinoceptor 1 in the turkey erythrocyte membranes. ChEMBL. 10229631
Inhibition (functional) = 96 % Antagonist activity for inhibition of PLC elicited by 10 nM 2-MeSADP at P2Y purinoceptor 1 in turkey erythrocyte membranes ChEMBL. 10229631
Max increase (functional) = 4 % In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts ChEMBL. 10715151
Max inhibition (functional) = 96 % Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts ChEMBL. 10715151

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

No literature references available for this target.

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