Detailed information for compound 1777132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.399 | Formula: C18H21N5O11P2S
  • H donors: 5 H acceptors: 10 LogP: -1.57 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H]([C@H]1OC(=O)c1ccccc1)O)COP(=O)(OP(=O)(O)O)O
  • InChi: 1S/C18H21N5O11P2S/c1-37-18-21-14(19)11-15(22-18)23(8-20-11)16-13(33-17(25)9-5-3-2-4-6-9)12(24)10(32-16)7-31-36(29,30)34-35(26,27)28/h2-6,8,10,12-13,16,24H,7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t10-,12+,13-,16-/m1/s1
  • InChiKey: KKIOXGKWHHDPLE-QZDOHJIMSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08387 purinergic receptor P2Y, G protein-coupled, 11, putative Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus granulosus peter pan 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
Trichomonas vaginalis ssf, putative 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
Schistosoma japonicum ko:K08709 nuclear receptor, other families, insect, putative 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
Trypanosoma brucei gambiense hypothetical protein, conserved 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
Theileria parva hypothetical protein 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
Schistosoma mansoni peter pan-related Get druggable targets OG5_127732 All targets in OG5_127732
Neospora caninum hypothetical protein 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
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
Trypanosoma cruzi 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
Plasmodium vivax hypothetical protein, conserved 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
Babesia bovis Brix domain containing protein 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
Plasmodium knowlesi 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
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
Trypanosoma congolense peter pan protein, 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
Echinococcus granulosus zinc finger protein 598 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 multilocularis peter pan 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 donovani peter pan protein, putative 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
Leishmania major peter pan protein, 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
Leishmania mexicana peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732

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
Plasmodium falciparum BRIX domain, putative 0.0075 1 0.5
Entamoeba histolytica brix domain containing protein 0.0075 1 0.5
Trypanosoma cruzi peter pan protein, putative 0.0075 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0075 1 0.5
Toxoplasma gondii brix domain-containing protein 0.0075 1 0.5
Trypanosoma brucei brix domain containing protein, putative 0.0075 1 0.5
Loa Loa (eye worm) brix domain-containing protein 0.0075 1 0.5
Echinococcus multilocularis peter pan 0.0075 1 1
Echinococcus granulosus peter pan 0.0075 1 1
Giardia lamblia Peter pan protein 0.0075 1 0.5
Trichomonas vaginalis ssf, putative 0.0075 1 0.5
Schistosoma mansoni peter pan-related 0.0075 1 0.5
Leishmania major peter pan protein, putative 0.0075 1 0.5
Schistosoma mansoni peter pan-related 0.0075 1 0.5
Trypanosoma cruzi peter pan protein, putative 0.0075 1 0.5
Onchocerca volvulus Peter pan protein homolog 0.0075 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay ChEMBL. 23751098
EC50 (functional) = 1.5 uM Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay ChEMBL. 23751098

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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