TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.442 | Formula: C20H24N6O4
H donors: 4 H acceptors: 4 LogP: 0.52 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c(=O)c2c([nH]1)cn(c2)CCCCCCCCn1cc2c(c1)[nH]c(=O)[nH]c2=O
InChi: 1S/C20H24N6O4/c27-17-13-9-25(11-15(13)21-19(29)23-17)7-5-3-1-2-4-6-8-26-10-14-16(12-26)22-20(30)24-18(14)28/h9-12H,1-8H2,(H2,21,23,27,29)(H2,22,24,28,30)
InChiKey: MMUXFOSTXPQVTD-UHFFFAOYSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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

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
Leishmania major	ATP-binding cassette protein subfamily C, member 8, putative	0.0017	0.0034	0.5
Loa Loa (eye worm)	dual specificity phosphatase	0.0172	0.0795	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0017	0.0034	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0034	0.043
Echinococcus granulosus	multidrug resistance protein 1	0.0017	0.0034	0.0092
Trypanosoma brucei	ABC transporter of the mitochondrion, putative	0.0017	0.0034	0.5
Trypanosoma brucei	p-glycoprotein	0.0017	0.0034	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0017	0.0034	1
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0017	0.0034	0.5
Plasmodium falciparum	ABC transporter B family member 6, putative	0.0017	0.0034	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0017	0.0034	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Giardia lamblia	Dual specificity phosphatase, catalytic	0.0172	0.0795	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0017	0.0034	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Schistosoma mansoni	smdr2	0.0017	0.0034	0.043
Brugia malayi	multidrug resistance protein 3	0.0017	0.0034	0.043
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Brugia malayi	hypothetical protein	0.0017	0.0034	0.043
Giardia lamblia	Multidrug resistance-associated protein 1	0.0017	0.0034	0.0038
Schistosoma mansoni	multidrug resistance protein	0.0016	0.0031	0.0393
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0017	0.0034	0.0092
Entamoeba histolytica	P-glycoprotein-2	0.0017	0.0034	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0017	0.0034	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0034	0.043
Echinococcus granulosus	thymidine phosphorylase	0.0765	0.3721	1
Trichomonas vaginalis	abcb9, putative	0.0017	0.0034	1
Plasmodium falciparum	ABC transporter B family member 4, putative	0.0017	0.0034	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0017	0.0034	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0017	0.0034	0.0092
Echinococcus granulosus	multidrug resistance associated protein 7	0.0017	0.0034	0.0092
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0216	0.1014	0.2659
Giardia lamblia	Multidrug resistance-associated protein 1	0.0017	0.0034	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0034	0.043
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Giardia lamblia	MRP-like ABC transporter	0.0017	0.0034	0.0038
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Plasmodium falciparum	multidrug resistance protein 1	0.0017	0.0034	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Entamoeba histolytica	ABC transporter, putative	0.0017	0.0034	1
Entamoeba histolytica	P-glycoprotein-2	0.0017	0.0034	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0016	0.0031	0.0084
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0017	0.0034	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0017	0.0034	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0017	0.0034	1
Onchocerca volvulus		0.0017	0.0034	0.043
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0034	0.043
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0017	0.0034	0.0092
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0765	0.3721	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0017	0.0034	0.5
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0034	1
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Brugia malayi	P-glycoprotein-like protein	0.0017	0.0034	0.043
Echinococcus multilocularis	ATP binding cassette sub family B	0.0016	0.0031	0.0084
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0017	0.0034	0.0092
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Brugia malayi	ABC transporter family protein	0.0017	0.0034	0.043
Echinococcus granulosus	dual specificity protein phosphatase	0.0172	0.0795	0.2137
Leishmania major	p-glycoprotein	0.0017	0.0034	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0017	0.0034	0.5
Loa Loa (eye worm)	multidrug resistance protein 3	0.0017	0.0034	0.043
Entamoeba histolytica	P-glycoprotein-2, putative	0.0017	0.0034	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Brugia malayi	ABC transporter family protein	0.0017	0.0034	0.043
Schistosoma mansoni	smdr1	0.0017	0.0034	0.043
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0017	0.0034	0.0092
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Mycobacterium ulcerans	thymidine phosphorylase	0.0765	0.3721	1
Echinococcus multilocularis	thymidine phosphorylase	0.0765	0.3721	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0017	0.0034	0.0092
Onchocerca volvulus		0.0172	0.0795	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Entamoeba histolytica	hypothetical protein	0.0017	0.0034	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0017	0.0034	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0017	0.0034	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0017	0.0034	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0017	0.0034	0.0092
Trichomonas vaginalis	abcb9, putative	0.0017	0.0034	1
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.1014	0.2659
Trichomonas vaginalis	ABC transporter, putative	0.0017	0.0034	1
Schistosoma mansoni	dual specificity protein phosphatase	0.0172	0.0795	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0017	0.0034	0.0092
Loa Loa (eye worm)	ABC transporter	0.0017	0.0034	0.043
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0031	0.0393
Toxoplasma gondii	ATP-binding cassette sub-family B member 5	0.0017	0.0034	0.5
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Toxoplasma gondii	ABC transporter family protein	0.0017	0.0034	0.5
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Echinococcus multilocularis	dual specificity protein phosphatase	0.0172	0.0795	0.2137
Plasmodium falciparum	multidrug resistance-associated protein 2	0.0017	0.0034	0.5
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0017	0.0034	0.5
Plasmodium falciparum	multidrug resistance protein 2	0.0017	0.0034	0.5
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0017	0.0034	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0034	0.043
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0017	0.0034	0.0092
Brugia malayi	ABC transporter	0.0017	0.0034	0.043
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0017	0.0034	0.043
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0017	0.0034	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0017	0.0034	1
Leishmania major	p-glycoprotein e	0.0017	0.0034	0.5
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0017	0.0034	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0017	0.0034	0.043
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0017	0.0034	0.043
Entamoeba histolytica	P-glycoprotein-5	0.0017	0.0034	1
Trichomonas vaginalis	taga, putative	0.0017	0.0034	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Brugia malayi	ABC transporter family protein	0.0017	0.0034	0.043
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0017	0.0034	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0017	0.0034	0.0092
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0017	0.0034	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0017	0.0034	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0016	0.0031	0.0393
Loa Loa (eye worm)	ABC transporter	0.0017	0.0034	0.043
Brugia malayi	ABC transporter family protein	0.0017	0.0034	0.043
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0017	0.0034	0.043
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0017	0.0034	0.5
Brugia malayi	multidrug resistance related protein 1	0.0017	0.0034	0.043
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0017	0.0034	1
Leishmania major	ATP-binding cassette protein subfamily B, member 1, putative	0.0017	0.0034	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0017	0.0034	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Leishmania major	pentamidine resistance protein 1	0.0017	0.0034	0.5
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Echinococcus multilocularis	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Toxoplasma gondii	ABC transporter, putative	0.0017	0.0034	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0017	0.0034	0.0092
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0016	0.0031	0.0393
Leishmania major	ATP-binding cassette protein subfamily B, member 3, putative	0.0017	0.0034	0.5
Plasmodium falciparum	ABC transporter B family member 7, putative	0.0017	0.0034	0.5
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0017	0.0034	0.0092
Echinococcus multilocularis		0.0017	0.0034	0.0092
Plasmodium falciparum	ABC transporter B family member 5, putative	0.0017	0.0034	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0017	0.0034	1
Leishmania major	ABC-thiol transporter	0.0017	0.0034	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0017	0.0034	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0016	0.0031	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0034	0.043
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0017	0.0034	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0017	0.0034	1
Trypanosoma brucei	ABC transporter, mitochondrial, putative	0.0017	0.0034	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0031	0.0393
Giardia lamblia	ABC transporter, putative	0.0017	0.0034	0.0038
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0017	0.0034	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0017	0.0034	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0017	0.0034	0.5
Trichomonas vaginalis	abcb9, putative	0.0017	0.0034	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0017	0.0034	0.0092
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0034	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0017	0.0034	1
Entamoeba histolytica	P-glycoprotein-1	0.0017	0.0034	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0017	0.0034	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0031	0.0393
Plasmodium falciparum	multidrug resistance-associated protein 1	0.0017	0.0034	0.5
Brugia malayi	ABC transporter	0.0016	0.0031	0.0393
Echinococcus granulosus	multidrug resistance protein 1	0.0017	0.0034	0.0092
Trypanosoma brucei	multidrug resistance protein E	0.0017	0.0034	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.0017	0.0034	0.0092
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0017	0.0034	0.0092
Trichomonas vaginalis	ABC transporter, putative	0.0017	0.0034	1
Plasmodium falciparum	ABC transporter B family member 3, putative	0.0017	0.0034	0.5
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.1014	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0034	0.043
Loa Loa (eye worm)	ABC transporter	0.0017	0.0034	0.043
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0034	0.043
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0034	1
Brugia malayi	Dual specificity phosphatase, catalytic domain containing protein	0.0172	0.0795	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 uM	Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting	ChEMBL.	21195612
IC50 (binding)	= 23 uM	Inhibition of [3H]methylthymidine binding to human recombinant thymidine phosphorylase expressed in chinese hamster V79 cells after 20 mins by scintillation counting	ChEMBL.	21195612

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: CHEMBL1643686

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 1463244