TDR Targets

Basic information

Technical information

TDR Targets ID: 410501
Name: (2S,3S,4R,5R)-5-[2-chloro-6-[2-(5-methyl-1,2- oxazole-3-carbonyl)hydrazinyl]purin-9-yl]-N-e thyl-3,4-dihydroxyoxolane-2-carboxamide
MW: 466.836 | Formula: C17H19ClN8O6
H donors: 5 H acceptors: 8 LogP: 0.43 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NNC(=O)c1noc(c1)C
InChi: 1S/C17H19ClN8O6/c1-3-19-15(30)11-9(27)10(28)16(31-11)26-5-20-8-12(21-17(18)22-13(8)26)23-24-14(29)7-4-6(2)32-25-7/h4-5,9-11,16,27-28H,3H2,1-2H3,(H,19,30)(H,24,29)(H,21,22,23)/t9-,10+,11-,16+/m0/s1
InChiKey: VXVSYIWPQIZMNF-QUIZZNFMSA-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-chloro-6-[N'-(5-methylisoxazole-3-carbonyl)hydrazino]purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-5-[2-chloro-6-[N'-[(5-methyl-3-isoxazolyl)-oxomethyl]hydrazino]-9-purinyl]-N-ethyl-3,4-dihydroxy-2-tetrahydrofurancarboxamide
(2S,3S,4R,5R)-5-[2-chloro-6-[2-[(5-methyl-1,2-oxazol-3-yl)carbonyl]hydrazinyl]purin-9-yl]-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide
(2S,3S,4R,5R)-5-[2-chloro-6-[2-(5-methyl1,2-oxazole-3-carbonyl)hydrazinyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
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	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	PAN domain-containing protein	0.1313	0.4436	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0645	0.0661	0.0661
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0645	0.0661	0.0661
Onchocerca volvulus	Arrow homolog	0.0645	0.0661	0.0661
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0645	0.0661	0.0661
Loa Loa (eye worm)	hypothetical protein	0.2299	1	1
Toxoplasma gondii	PAN domain-containing protein	0.1313	0.4436	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0528	0	0.5
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0645	0.0661	0.149
Trypanosoma cruzi	hypothetical protein, conserved	0.0528	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0645	0.0661	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0645	0.0661	0.0661
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0645	0.0661	0.0661
Echinococcus multilocularis	Tolloid protein 1	0.0645	0.0661	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0528	0	0.5
Echinococcus granulosus	Tolloid protein 1	0.0645	0.0661	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0645	0.0661	0.0661
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2299	1	1
Loa Loa (eye worm)	hypothetical protein	0.2299	1	1
Echinococcus granulosus	laminin	0.0645	0.0661	1
Schistosoma mansoni	egf-like domain protein	0.0645	0.0661	0.0661
Leishmania major	hypothetical protein, conserved	0.0528	0	0.5
Brugia malayi	Fibulin-1 precursor	0.0645	0.0661	0.0661
Echinococcus multilocularis	laminin	0.0645	0.0661	1
Loa Loa (eye worm)	hypothetical protein	0.0645	0.0661	0.0661
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.2299	1	1
Onchocerca volvulus		0.1901	0.7751	0.7751
Loa Loa (eye worm)	hypothetical protein	0.0694	0.0936	0.0936
Onchocerca volvulus		0.2299	1	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0645	0.0661	0.0661
Echinococcus multilocularis	fibrillin 1	0.0645	0.0661	1
Loa Loa (eye worm)	hypothetical protein	0.0645	0.0661	0.0661
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0645	0.0661	0.149

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 3 %	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17228880
Activity (binding)	= 3 %	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17228880
Activity (binding)	= 7 %	Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	17228880
Activity (binding)	= 7 %	Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	17228880
Activity (binding)	= 16 %	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	17228880
Activity (binding)	= 16 %	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	17228880
Activity (functional)	= 21 %	Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels	ChEMBL.	17228880
Activity (functional)	= 21 %	Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels	ChEMBL.	17228880
EC50 (functional)	> 5000 nM	Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels	ChEMBL.	17228880
EC50 (functional)	> 5000 nM	Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	17228880
Ki (binding)	> 5000 nM	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	17228880

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: CHEMBL219155
PubChem: 16103170

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 410501