Detailed information for compound 416131

Basic information

Technical information
  • TDR Targets ID: 416131
  • Name: (2S,3S,4R,5R)-N-ethyl-5-[2-[2-(4-fluorophenyl )ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dih ydroxyoxolane-2-carboxamide
  • MW: 456.427 | Formula: C21H21FN6O5
  • H donors: 4 H acceptors: 6 LogP: 1.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CONc1nc(C#Cc2ccc(cc2)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
  • InChi: 1S/C21H21FN6O5/c1-3-23-20(31)17-15(29)16(30)21(33-17)28-10-24-14-18(27-32-2)25-13(26-19(14)28)9-6-11-4-7-12(22)8-5-11/h4-5,7-8,10,15-17,21,29-30H,3H2,1-2H3,(H,23,31)(H,25,26,27)/t15-,16+,17-,21+/m0/s1
  • InChiKey: AHXLSRFNPIOZKZ-GRXQJBFDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S,4R,5R)-N-ethyl-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
  • (2S,3S,4R,5R)-N-ethyl-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofurancarboxamide
  • (2S,3S,4R,5R)-N-ethyl-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxy-oxolane-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.033 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.033 0.5 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.033 0.5 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.033 0.5 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.033 0.5 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.033 0.5 0.5
Leishmania major methionine aminopeptidase 2, putative 0.033 0.5 0.5
Giardia lamblia Methionine aminopeptidase 0.033 0.5 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.033 0.5 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.033 0.5 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.033 0.5 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.033 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.033 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.033 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.033 0.5 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.033 0.5 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.033 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.033 0.5 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.033 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.2 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 3.2 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 1880 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 1880 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 6290 nM Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 6290 nM Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells ChEMBL. 17309246
Ratio Ki (binding) = 587 Selectivity for human adenosine A3 receptor over human adenosine A1 receptor ChEMBL. 17309246
Ratio Ki (binding) = 2000 Selectivity for human adenosine A3 receptor over human adenosine A2A receptor ChEMBL. 17309246

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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