Detailed information for compound 27265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.413 | Formula: C22H17N7O7
  • H donors: 3 H acceptors: 8 LogP: 1.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1(Oc2c(O1)cc(cc2)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1)C(=O)O
  • InChi: 1S/C22H17N7O7/c23-21-26-17-12(18-25-16(27-29(18)21)14-4-2-8-34-14)10-24-28(17)7-1-3-11-5-6-13-15(9-11)36-22(35-13,19(30)31)20(32)33/h2,4-6,8-10H,1,3,7H2,(H2,23,26)(H,30,31)(H,32,33)
  • InChiKey: XAJRAZXSOMHMEV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor 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
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0098 0.1282 1
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.0391 1 0.5
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0098 0.1282 0.5
Plasmodium falciparum phenylalanine--tRNA ligase 0.009 0.1035 0.7817
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0098 0.1282 1
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0098 0.1282 0.5
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0098 0.1282 1
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0098 0.1282 1
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0098 0.1282 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.1282 1
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0098 0.1282 0.5
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0098 0.1282 0.5
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0098 0.1282 1
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.0391 1 0.5
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0055 0 0.5
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0098 0.1282 1
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0098 0.1282 1
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0098 0.1282 0.5
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0391 1 0.5
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0098 0.1282 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 120 nM Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK-293 cells; ranges from 98-144 ChEMBL. 11754583
Ki (binding) = 120 nM Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK-293 cells; ranges from 98-144 ChEMBL. 11754583
Ki (binding) = 120 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19501513
Ki (binding) = 9399 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 9038-9773 ChEMBL. 11754583
Ki (binding) = 9399 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 9038-9773 ChEMBL. 11754583
Ki (binding) > 10000 nM Displacement of specific [3H]-DPCPX binding at human adenosine A2B receptor expressed in HEK-293 cells. ChEMBL. 11754583
Ki (binding) > 10000 nM Displacement of specific [3H]-MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells. ChEMBL. 11754583
Ki (binding) > 10000 nM Displacement of specific [3H]-DPCPX binding at human adenosine A2B receptor expressed in HEK-293 cells. ChEMBL. 11754583
Ki (binding) > 10000 nM Displacement of specific [3H]-MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells. ChEMBL. 11754583
Ki (binding) > 10000 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19501513
Ratio (binding) > 83 Selectivity ratio of human adenosine A2B receptor to human adenosine A2A receptor. ChEMBL. 11754583
Ratio (binding) = 78 Selectivity ratio of human adenosine A1 receptor to human adenosine A2A receptor. ChEMBL. 11754583
Ratio (binding) > 83 Selectivity ratio of human adenosine A2B receptor to human adenosine A2A receptor. ChEMBL. 11754583
Ratio (binding) > 83 Selectivity ratio of human adenosine A3 receptor to human adenosine A2A receptor. ChEMBL. 11754583

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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