TDR Targets

Basic information

Technical information

TDR Targets ID: 938311
Name: (2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)c arbamoylamino]purin-9-yl]-3,4-dihydroxyoxolan e-2-carboxamide
MW: 445.404 | Formula: C19H20FN7O5
H donors: 5 H acceptors: 7 LogP: -0.2 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC(=O)Nc1cccc(c1)F
InChi: 1S/C19H20FN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-4-9(20)6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1
InChiKey: KYJOKEMREWYEBD-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)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-N-ethyl-5-[6-[[[(3-fluorophenyl)amino]-oxomethyl]amino]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofurancarboxamide
(2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxy-oxolane-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A2a receptor	Starlite/ChEMBL	References
Rattus norvegicus	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
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A2a receptor	410 aa	352 aa	23.6 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A3 receptor	320 aa	306 aa	23.5 %
Echinococcus multilocularis	tachykinin peptides receptor 99D	Adenosine A3 receptor	320 aa	297 aa	26.6 %
Onchocerca volvulus		Adenosine A2a receptor	410 aa	337 aa	23.1 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A3 receptor	320 aa	325 aa	24.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2a receptor	410 aa	346 aa	28.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A3 receptor	320 aa	332 aa	24.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2a receptor	410 aa	340 aa	27.9 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	320 aa	24.4 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2a receptor	410 aa	399 aa	28.1 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2a receptor	410 aa	366 aa	25.4 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	308 aa	20.5 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	295 aa	23.4 %
Schistosoma mansoni	opsin-like receptor	Adenosine A3 receptor	320 aa	300 aa	22.0 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A3 receptor	320 aa	309 aa	24.9 %
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Adenosine A3 receptor	320 aa	370 aa	21.4 %
Schistosoma mansoni	adenoreceptor	Adenosine A3 receptor	320 aa	319 aa	27.9 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	288 aa	20.8 %
Schistosoma japonicum	Rhodopsin, putative	Adenosine A3 receptor	320 aa	320 aa	23.8 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A3 receptor	320 aa	296 aa	27.0 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	311 aa	23.5 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	350 aa	24.9 %
Onchocerca volvulus		Adenosine A2a receptor	410 aa	356 aa	23.9 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A2a receptor	410 aa	368 aa	22.6 %
Schistosoma mansoni	opsin-like receptor	Adenosine A3 receptor	320 aa	307 aa	26.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A3 receptor	320 aa	321 aa	24.0 %
Onchocerca volvulus		Adenosine A3 receptor	320 aa	282 aa	20.6 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A3 receptor	320 aa	286 aa	21.3 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A2a receptor	410 aa	372 aa	22.8 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Echinococcus granulosus	tachykinin peptides receptor 99D	Adenosine A3 receptor	320 aa	297 aa	26.6 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A3 receptor	320 aa	282 aa	24.1 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A3 receptor	320 aa	311 aa	27.3 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A3 receptor	320 aa	290 aa	23.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	kinesin, putative	0.0084	0.0894	0.5
Brugia malayi	Kinesin motor domain containing protein	0.0084	0.0894	0.2189
Loa Loa (eye worm)	LGC-31 protein	0.0042	0.0208	0.051
Echinococcus granulosus	caspase 2	0.0064	0.0571	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0042	0.0208	0.051
Echinococcus multilocularis	kinesin family 1	0.0649	1	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Schistosoma mansoni	kinesin eg-5	0.0084	0.0894	0.0813
Plasmodium falciparum	kinesin-5	0.0084	0.0894	0.5
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0282	0.4082	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0042	0.0208	0.051
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0042	0.0208	0.051
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0042	0.0208	0.051
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.2679	0.1027
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0042	0.0208	0.051
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Brugia malayi	Cation transporter family protein	0.0042	0.0208	0.051
Brugia malayi	hypothetical protein	0.0045	0.026	0.0636
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.2679	0.1027
Echinococcus multilocularis	caspase 2	0.0064	0.0571	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Brugia malayi	Cation transporter family protein	0.0042	0.0208	0.051
Echinococcus granulosus	apoptotic protease activating factor 1	0.0045	0.026	0.0053
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	ACC-1 protein	0.0042	0.0208	0.051
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0042	0.0208	0.051
Brugia malayi	Cytochrome P450 family protein	0.0061	0.0518	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	ACC-1 protein	0.0042	0.0208	0.051
Echinococcus granulosus	expressed protein	0.0408	0.6107	0.6025
Leishmania major	cytochrome p450-like protein	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.026	0.0636
Schistosoma mansoni	caspase-7 (C14 family)	0.0064	0.0571	0.0431
Loa Loa (eye worm)	cytochrome P450 family protein	0.0061	0.0518	0.1268
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Onchocerca volvulus		0.0045	0.026	0.0223
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0	0.5
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0045	0.026	0.0053
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0282	0.4082	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0571	0.1399
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0084	0.0894	0.2189
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Onchocerca volvulus	Glucosylceramidase homolog	0.0185	0.2518	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0042	0.0208	0.051
Echinococcus multilocularis	expressed protein	0.0408	0.6107	0.6025
Brugia malayi	Cation transporter family protein	0.0042	0.0208	0.051
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Schistosoma mansoni	hypothetical protein	0.0565	0.864	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0042	0.0208	0.051
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Schistosoma mansoni	hypothetical protein	0.0045	0.026	0.0061
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Onchocerca volvulus	Cell death protein 3 homolog	0.0064	0.0571	0.1572
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Plasmodium vivax	kinesin-5	0.0084	0.0894	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0042	0.0208	0.051
Toxoplasma gondii	kinesin motor domain-containing protein	0.0084	0.0894	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0042	0.0208	0.051
Brugia malayi	Cell death protein 3 precursor	0.0064	0.0571	0.1399
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.4082	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0208	0.051
Trypanosoma brucei	cytochrome P450, putative	0.0029	0	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0042	0.0208	0.051
Giardia lamblia	Kinesin-5	0.0084	0.0894	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 39 nM	Displacement of [125I]-AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells	ChEMBL.	8576924
Ki (binding)	= 103 nM	Displacement of [3H]-CHA from Adenosine A1 receptor in rat brain homogenates	ChEMBL.	8576924
Ki (binding)	= 611 nM	Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates	ChEMBL.	8576924

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: CHEMBL2113625

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 938311