TDR Targets

Basic information

Technical information

TDR Targets ID: 409465
Name: [(2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-me thyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,4,6,6a-h exahydrofuro[2,3-c]furan-2-yl]methylphosphoni c acid
MW: 362.272 | Formula: C13H19N2O8P
H donors: 4 H acceptors: 6 LogP: -2.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1C[C@H](O2)CP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
InChi: 1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-10-8(9(4-16)23-12)2-7(22-10)5-24(19,20)21/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8+,9+,10+,12+/m0/s1
InChiKey: SOWJATAUUILJHD-PORUNHMFSA-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,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-6-(2,4-diketo-5-methyl-pyrimidin-1-yl)-4-methylol-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,4,6,6a-hexahydrofuro[4,5-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,3,3a,4,6,6a-hexahydrofuro[4,5-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2,3,3a,4,6,6a-hexahydrofuro[4,5-c]furan-2-yl]methylphosphonic acid
[(2S,3aR,4S,6R,6aR)-6-(2,4-diketo-5-methyl-pyrimidin-1-yl)-4-methylol-2,3,3a,4,6,6a-hexahydrofuro[5,4-c]furan-2-yl]methylphosphonic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thymidine phosphorylase	Starlite/ChEMBL	References
Escherichia coli	thymidine phosphorylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	Get druggable targets OG5_131632	All targets in OG5_131632
Echinococcus multilocularis	thymidine phosphorylase	Get druggable targets OG5_131632	All targets in OG5_131632
Echinococcus granulosus	thymidine phosphorylase	Get druggable targets OG5_131632	All targets in OG5_131632
Mycobacterium ulcerans	thymidine phosphorylase	Get druggable targets OG5_131632	All targets in OG5_131632

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	AKH receptor	0.0043	0	0.5
Brugia malayi	ORL1-like opioid receptor	0.0043	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Brugia malayi	putative neuropeptide receptor	0.0043	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0043	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Brugia malayi	G-protein coupled receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0043	0	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0043	0	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0043	0	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	neuropeptide F receptor	0.0043	0	0.5
Brugia malayi	GnHR receptor homolog	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	G-protein coupled receptor	0.0043	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0043	0	0.5
Schistosoma mansoni	amine GPCR	0.0043	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0043	0	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	amine GPCR	0.0043	0	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	larval opioid receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	amine GPCR	0.0043	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0043	0	0.5
Brugia malayi	Dopamine receptor protein 2	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0043	0	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	Serotonin receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	Serotonin receptor	0.0043	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	RE15519p	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0043	0	0.5
Schistosoma mansoni	adenoreceptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Mycobacterium ulcerans	thymidine phosphorylase	0.1531	1	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	amine GPCR	0.0043	0	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Schistosoma mansoni	amine GPCR	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0043	0	0.5
Brugia malayi	neuropeptide F receptor	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0043	0	0.5
Brugia malayi	Melatonin receptor type 1A	0.0043	0	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0043	0	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0043	0	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0043	0	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	myosin xvIII	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.1531	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0432	0.2616	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0043	0	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	G protein-coupled receptor	0.0043	0	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	Dopamine receptor	0.0043	0	0.5
Echinococcus multilocularis	thymidine phosphorylase	0.1531	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	Dopamine receptor protein 1	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0043	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0043	0	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0043	0	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0043	0	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5
Brugia malayi	sulfakinin receptor protein	0.0043	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0043	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0	0.5
Brugia malayi	hypothetical protein	0.0043	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1 uM	Inhibition of Escherichia coli thymidine phosphorylase	ChEMBL.	20138520
Ki (binding)	= 1.05 uM	Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay	ChEMBL.	17181163
Ki (binding)	= 1.05 uM	Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay	ChEMBL.	17181163
Stabilty	0	Stability in acidic buffer at pH 1.0 in 37 degC	ChEMBL.	17181163

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: CHEMBL373989
PubChem: 16098972

Bibliographic References

2 literature references were 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 409465