TDR Targets

Basic information

Technical information

TDR Targets ID: 408947
Name: (2S,3S,4R,5R)-5-[2-(4-butyltriazol-1-yl)-6-(m ethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyo xolane-2-carboxamide
MW: 445.476 | Formula: C19H27N9O4
H donors: 4 H acceptors: 8 LogP: 0.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1nnn(c1)c1nc(NC)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
InChi: 1S/C19H27N9O4/c1-4-6-7-10-8-28(26-25-10)19-23-15(20-3)11-16(24-19)27(9-22-11)18-13(30)12(29)14(32-18)17(31)21-5-2/h8-9,12-14,18,29-30H,4-7H2,1-3H3,(H,21,31)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
InChiKey: KKMQZSVEHSFONP-MOROJQBDSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(2S,3S,4R,5R)-5-[2-(4-butyltriazol-1-yl)-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-5-[2-(4-butyl-1-triazolyl)-6-(methylamino)-9-purinyl]-N-ethyl-3,4-dihydroxy-2-tetrahydrofurancarboxamide
(2S,3S,4R,5R)-5-[2-(4-butyl-1,2,3-triazol-1-yl)-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide
(2S,3S,4R,5R)-5-[2-(4-butyltriazol-1-yl)-6-methylaminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
(2S,3S,4R,5R)-5-[2-(4-butyltriazol-1-yl)-6-methylamino-purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-5-[2-(4-butyl-1-triazolyl)-6-methylamino-9-purinyl]-N-ethyl-3,4-dihydroxy-2-tetrahydrofurancarboxamide
(2S,3S,4R,5R)-5-[2-(4-butyl-1,2,3-triazol-1-yl)-6-methylamino-purin-9-yl]-N-ethyl-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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	malonyl-coa decarboxylase-like protein	0.1885	0.3869	0.5
Brugia malayi	hypothetical protein	0.0229	0.0384	0.0384
Schistosoma mansoni	hypothetical protein	0.0164	0.0247	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.0384	1
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1885	0.3869	0.5
Onchocerca volvulus		0.0047	0	0.5
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.4796	1	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.0384	1
Loa Loa (eye worm)	hypothetical protein	0.4796	1	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1885	0.3869	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.0247	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1885	0.3869	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	0	Activity at human adenosine A2A receptor in CHO cells assessed as stimulation of cAMP production relative to NECA at 10 uM	ChEMBL.	17149867
Activity (functional)	0	Activity at human adenosine A3 receptor in CHO cells assessed as inhibition of forskolin-stimulated cAMP production relative to NECA at 10 uM	ChEMBL.	17149867
Efficacy (functional)	= 89 %	Activity at human adenosine A3 receptor in CHO cells assessed as inhibition of forskolin-stimulated cAMP production relative to NECA at 10 uM	ChEMBL.	17149867
Efficacy (functional)	= 89 %	Activity at human adenosine A3 receptor in CHO cells assessed as inhibition of forskolin-stimulated cAMP production relative to NECA at 10 uM	ChEMBL.	17149867
Inhibition (binding)	= 43 %	Inhibition of [3H]CGS21680 binding to human Adenosine A2A receptor expressed in CHO cells at 10 uM	ChEMBL.	17149867
Inhibition (binding)	= 43 %	Inhibition of [3H]CGS21680 binding to human Adenosine A2A receptor expressed in CHO cells at 10 uM	ChEMBL.	17149867
Ki (binding)	= 5.6 nM	Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells	ChEMBL.	17149867
Ki (binding)	= 5.6 nM	Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells	ChEMBL.	17149867
Ki (binding)	= 750 nM	Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	17149867
Ki (binding)	= 750 nM	Displacement of [3H]CCPA from human Adenosine A1 receptor expressed in CHO cells	ChEMBL.	17149867

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

ChEMBL: CHEMBL374768
PubChem: 16094558

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 408947