Detailed information for compound 415379

Basic information

Technical information
  • TDR Targets ID: 415379
  • Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-hydro xypent-1-ynyl)-6-(methoxyamino)purin-9-yl]oxo lane-3,4-diol
  • MW: 379.368 | Formula: C16H21N5O6
  • H donors: 5 H acceptors: 7 LogP: -0.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CONc1nc(C#CCC(O)C)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
  • InChi: 1S/C16H21N5O6/c1-8(23)4-3-5-10-18-14(20-26-2)11-15(19-10)21(7-17-11)16-13(25)12(24)9(6-22)27-16/h7-9,12-13,16,22-25H,4,6H2,1-2H3,(H,18,19,20)/t8?,9-,12-,13-,16-/m1/s1
  • InChiKey: MVQXWIPZMVHVNF-WTBWQYLWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-hydroxypent-1-ynyl)-6-(methoxyamino)purin-9-yl]tetrahydrofuran-3,4-diol
  • (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-hydroxypent-1-ynyl)-6-(methoxyamino)-9-purinyl]tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[2-(4-hydroxypent-1-ynyl)-6-(methoxyamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

Targets

Known targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0096 0.3583 0.3501
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.3583 0.3501
Echinococcus granulosus cyclin dependent kinase 0.0096 0.3583 0.3501
Giardia lamblia Kinase, CMGC CDK 0.0096 0.3583 0.3501
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0126 0.0126
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.3583 0.3583
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0206 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.3583 0.2344
Trichomonas vaginalis cyclins, putative 0.0062 0.1619 0.1619
Echinococcus multilocularis cyclin B 0.0062 0.1619 0.1511
Brugia malayi cell division control protein 2 homolog 0.0096 0.3583 0.2344
Entamoeba histolytica cyclin, putative 0.0062 0.1619 0.1511
Giardia lamblia Kinase, CMGC GSK 0.0206 1 1
Trichomonas vaginalis cyclin B3, putative 0.0037 0.0126 0.0126
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.3583 0.2344
Trypanosoma brucei cdc2-related kinase 3 0.0096 0.3583 0.2344
Entamoeba histolytica protein kinase domain containing protein 0.0206 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0206 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0206 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0206 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.341 0.2137
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.3583 0.2344
Brugia malayi Cyclin, N-terminal domain containing protein 0.0151 0.6813 0.6198
Plasmodium falciparum protein kinase 5 0.0096 0.3583 0.3501
Giardia lamblia Kinase, CMGC GSK 0.0206 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0206 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0206 1 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0151 0.6813 0.6772
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0096 0.3583 0.2344
Trichomonas vaginalis cyclins, putative 0.0062 0.1619 0.1619
Trichomonas vaginalis cyclin B, putative 0.0037 0.0126 0.0126
Entamoeba histolytica protein kinase, putative 0.0206 1 1
Trichomonas vaginalis cyclin B, putative 0.0062 0.1619 0.1619
Echinococcus granulosus protein kinase shaggy 0.0206 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0206 1 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0151 0.6813 0.6772
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.3583 0.2344
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.3583 0.2344
Trypanosoma brucei protein kinase, putative 0.0206 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.3583 0.3501
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.3583 0.3583
Trichomonas vaginalis cyclin A, putative 0.0062 0.1619 0.1619
Trichomonas vaginalis cyclin B, putative 0.0062 0.1619 0.1619
Echinococcus multilocularis cyclin dependent kinase 0.0096 0.3583 0.3501
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0206 1 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0096 0.3583 0.2344
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.3583 0.3583
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.3583 0.3501
Trichomonas vaginalis cyclin B, putative 0.0062 0.1619 0.1619
Giardia lamblia G2/mitotic-specific cyclin B 0.0062 0.1619 0.1511
Loa Loa (eye worm) cyclin domain-containing protein 0.0151 0.6813 0.6198
Onchocerca volvulus 0.0206 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.3583 0.3501
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.3583 0.3501
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0206 1 1
Brugia malayi Protein kinase domain containing protein 0.0096 0.3583 0.2344
Schistosoma mansoni cyclin B 0.0062 0.1619 0.1511
Schistosoma mansoni cyclin B3 0.0151 0.6813 0.6772
Echinococcus multilocularis protein kinase shaggy 0.0206 1 1
Trichomonas vaginalis cyclin D, putative 0.0037 0.0126 0.0126
Trichomonas vaginalis cyclin B, putative 0.0062 0.1619 0.1619
Trichomonas vaginalis cyclins, putative 0.0062 0.1619 0.1619
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.3583 0.2344
Trichomonas vaginalis cyclins, putative 0.0062 0.1619 0.1619
Echinococcus granulosus cyclin dependent kinase 5 0.0096 0.3583 0.3501
Plasmodium falciparum glycogen synthase kinase 3 0.0206 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0096 0.3583 0.3501
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0096 0.3583 0.2344
Trichomonas vaginalis cyclins, putative 0.0037 0.0126 0.0126
Echinococcus multilocularis cyclin dependent kinase 5 0.0096 0.3583 0.3501
Trypanosoma brucei cdc2-related kinase 1 0.0096 0.3583 0.2344
Echinococcus granulosus cyclin B 0.0062 0.1619 0.1511
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.3583 0.3501
Trichomonas vaginalis cyclin D, putative 0.0037 0.0126 0.0126
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0206 1 1
Giardia lamblia Kinase, CMGC CDK 0.0096 0.3583 0.3501
Entamoeba histolytica protein kinase domain containing protein 0.0206 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.4 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 5.4 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 95 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 95 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 758 nM Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells ChEMBL. 17309246
Ki (binding) = 758 nM Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells ChEMBL. 17309246
Ratio Ki (binding) = 18 Selectivity for human adenosine A3 receptor over human adenosine A1 receptor ChEMBL. 17309246
Ratio Ki (binding) = 140 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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