TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 278.199 | Formula: C9H15N2O6P
H donors: 3 H acceptors: 5 LogP: -1.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1cc(C)c(=O)[nH]c1=O)OCP(=O)(O)O
InChi: 1S/C9H15N2O6P/c1-6-3-11(9(13)10-8(6)12)4-7(2)17-5-18(14,15)16/h3,7H,4-5H2,1-2H3,(H,10,12,13)(H2,14,15,16)
InChiKey: XIZPVMOLDUEBMU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	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
Echinococcus multilocularis	thymidine phosphorylase	Get druggable targets OG5_131632	All targets in OG5_131632
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine 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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.0456
Schistosoma mansoni	lipoxygenase	0.0023	0.0208	0.0395
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0064	0.0749	0.0749
Brugia malayi	glutaminase DH11.1	0.0316	0.4077	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0605	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Echinococcus granulosus	Polycystic kidney disease protein	0.0023	0.0208	0.0208
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0282	0.0642
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0728	0.1387
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.2756	0.241
Schistosoma mansoni	hypothetical protein	0.004	0.0432	0.0824
Schistosoma mansoni	glutaminase	0.0316	0.4077	0.7766
Echinococcus multilocularis	Polycystic kidney disease protein	0.0023	0.0208	0.0208
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0456	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.0456
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0282	0.0639
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0605	0.1152
Mycobacterium ulcerans	glutaminase	0.0316	0.4077	0.3794
Schistosoma mansoni	cpg binding protein	0.0028	0.0282	0.0537
Schistosoma mansoni	cpg binding protein	0.003	0.0303	0.0578
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1774	0.3881
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0023	0.0023
Brugia malayi	hypothetical protein	0.0023	0.0208	0.0459
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.0208	0.0208
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0432	0.1013
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0432	0.1013
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.3416	0.3101
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0728	0.1387
Schistosoma mansoni	loxhd1	0.0023	0.0208	0.0395
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0605	0.0605
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0462	0.0016
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0432	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.1774	0.3881
Onchocerca volvulus		0.0028	0.0282	0.2993
Echinococcus multilocularis	cpg binding protein	0.003	0.0303	0.0303
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0456	0.0869
Schistosoma mansoni	polycystin 1-related	0.0023	0.0208	0.0395
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0728	0.174
Brugia malayi	Doublecortin family protein	0.0023	0.0208	0.0459
Echinococcus granulosus	cpg binding protein	0.003	0.0303	0.0303
Schistosoma mansoni	lipoxygenase	0.0064	0.0749	0.1427
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0216	0.2756	0.241
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0728	0.174
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Toxoplasma gondii	hypothetical protein	0.0048	0.0543	0.5979
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0605	0.0605
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0605	0.1152
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0605	0.1438
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0023	0.0208	0.0208
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.004	0.0432	0.1013
Echinococcus multilocularis	thymidine phosphorylase	0.0765	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0456	0.0869
Brugia malayi	beta-lactamase family protein	0.0042	0.0456	0.1072
Leishmania major	mitochondrial DNA polymerase beta	0.0299	0.3852	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0728	0.0728
Echinococcus multilocularis	RUN	0.0023	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0605	0.0605
Loa Loa (eye worm)	glutaminase 2	0.0316	0.4077	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0462	0.0016
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0703	0.1338
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.0208	0.0208
Toxoplasma gondii	ABC1 family protein	0.0042	0.0456	0.1278
Brugia malayi	hypothetical protein	0.0036	0.0381	0.0888
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0605	0.1152
Schistosoma mansoni	rab6-interacting	0.0023	0.0208	0.0395
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.3852	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1774	0.3881
Mycobacterium ulcerans	thymidine phosphorylase	0.0765	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0432	0.101
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0583	0.0373
Echinococcus granulosus	RUN	0.0023	0.0208	0.0208
Loa Loa (eye worm)	glutaminase	0.0316	0.4077	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0456	0.1069
Schistosoma mansoni	hypothetical protein	0.0405	0.525	1
Brugia malayi	beta-lactamase	0.0042	0.0456	0.1072
Onchocerca volvulus		0.0042	0.0456	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0728	0.1387
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.0618	1
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0765	1	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0456	0.1072
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0456	1
Loa Loa (eye worm)	doublecortin family protein	0.0023	0.0208	0.0456
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0432	0.0432
Schistosoma mansoni	cpg binding protein	0.003	0.0303	0.0578
Onchocerca volvulus		0.0042	0.0456	1
Brugia malayi	hypothetical protein	0.0023	0.0208	0.0459
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0728	0.1743
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.2756	1
Schistosoma mansoni	hypothetical protein	0.0023	0.0208	0.0395
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0064	0.0749	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0456	0.1069
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0299	0.3852	1
Echinococcus granulosus	dnaJ subfamily B	0.0405	0.525	0.525
Onchocerca volvulus		0.0042	0.0456	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0728	0.1387
Echinococcus multilocularis	dnaJ subfamily B	0.0405	0.525	0.525
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0462	0.0016
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0728	0.174
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0456	0.0456
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.3852	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0023	0.0208	0.0208
Mycobacterium ulcerans	hypothetical protein	0.0158	0.1985	0.1602
Trichomonas vaginalis	glutaminase, putative	0.0316	0.4077	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0462	0.0016
Brugia malayi	hypothetical protein	0.0036	0.0381	0.0888
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.004	0.0432	0.9048
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0728	0.0728
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0456	0.0456
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0456	0.1072
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0728	0.1387
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.1985	0.1602
Brugia malayi	RNA binding protein	0.0062	0.0728	0.1743
Brugia malayi	TAR-binding protein	0.0062	0.0728	0.1743
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0605	0.0605
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0023	0.0023
Schistosoma mansoni	rab6-interacting	0.0023	0.0208	0.0395

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 236 nM	Inhibition of human recombinant thymidine phosphorylase	ChEMBL.	20053558

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: CHEMBL599755

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 1097108