TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.177 | Formula: C11H7Cl2N5OS
H donors: 2 H acceptors: 3 LogP: 3.11 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1Cl)Cc1nn2c(n1)[nH]c(=S)[nH]c2=O
InChi: 1S/C11H7Cl2N5OS/c12-6-2-1-5(3-7(6)13)4-8-14-9-15-10(20)16-11(19)18(9)17-8/h1-3H,4H2,(H2,14,15,16,17,19,20)
InChiKey: NDFXXVAZVMLCPA-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
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
Echinococcus granulosus	phosphoglycerate mutase	0.0054	0.0021	0.004
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1872	0.3072	1
Schistosoma mansoni	transcription factor LCR-F1	0.0245	0.0342	0.065
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Echinococcus granulosus	thymidine phosphorylase	0.0765	0.1215	0.2313
Entamoeba histolytica	hypothetical protein	0.0245	0.0342	0.1051
Onchocerca volvulus	Protein UBASH3A homolog	0.0054	0.0021	0.004
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.009	0.0083	0.0157
Plasmodium vivax	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0021	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3172	0.5252	1
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0054	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0021	0.0021
Brugia malayi	phosphoglycerate mutase family protein	0.0054	0.0021	0.0021
Schistosoma mansoni	6-phosphofructokinase	0.3172	0.5252	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1354	0.2202	0.4169
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3172	0.5252	1
Onchocerca volvulus		0.0054	0.0021	0.004
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3172	0.5252	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3119	0.5163	0.9828
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0072	0.0051	0.0098
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Entamoeba histolytica	hypothetical protein	0.0245	0.0342	0.1051
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0216	0.0294	0.0894
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0054	0.0021	0.004
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.009	0.0083	0.0157
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0054	0.0021	0.5
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.0294	0.2283
Loa Loa (eye worm)	phosphoglycerate mutase	0.0054	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.1819	0.2982	0.2982
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.0294	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1354	0.2202	0.4169
Plasmodium falciparum	phosphoglucomutase-2	0.0054	0.0021	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3119	0.5163	0.9828
Entamoeba histolytica	hypothetical protein	0.0245	0.0342	0.1051
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0054	0.0021	0.004
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0054	0.0021	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0054	0.0021	0.004
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Plasmodium vivax	phosphoglucomutase-2, putative	0.0054	0.0021	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3172	0.5252	1
Entamoeba histolytica	hypothetical protein	0.0245	0.0342	0.1051
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0054	0.0021	0.004
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3119	0.5163	0.9828
Echinococcus granulosus	6 phosphofructo 2 kinase:fructose 2	0.3172	0.5252	1
Onchocerca volvulus		0.3172	0.5252	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1354	0.2202	0.4169
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0021	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0054	0.0021	0.004
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0054	0.0021	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3119	0.5163	0.9828
Onchocerca volvulus		0.0054	0.0021	0.004
Loa Loa (eye worm)	hypothetical protein	0.3119	0.5163	0.5163
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0054	0.0021	0.004
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.001	0.001
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Brugia malayi	phosphoglycerate mutase family protein	0.0054	0.0021	0.0021
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0245	0.0342	0.065
Mycobacterium ulcerans	hypothetical protein	0.1872	0.3072	1
Onchocerca volvulus	Protein UBASH3A homolog	0.0054	0.0021	0.004
Echinococcus multilocularis	thymidine phosphorylase	0.0765	0.1215	0.2313
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3172	0.5252	1
Echinococcus granulosus	phosphoglycerate mutase	0.0054	0.0021	0.004
Onchocerca volvulus	Protein UBASH3A homolog	0.0054	0.0021	0.004
Echinococcus granulosus	phosphoglycerate mutase	0.0054	0.0021	0.004
Schistosoma mansoni	hypothetical protein	0.0245	0.0342	0.065
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1872	0.3072	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0054	0.0021	0.5
Brugia malayi	jmjC domain containing protein	0.009	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.3172	0.5252	0.5252
Onchocerca volvulus		0.0054	0.0021	0.004
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0021	0.0021
Echinococcus multilocularis	phosphoglycerate mutase	0.0054	0.0021	0.004
Onchocerca volvulus	Protein UBASH3A homolog	0.0054	0.0021	0.004
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0245	0.0342	0.065
Giardia lamblia	Hypothetical protein	0.1872	0.3072	0.5
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.6002	1	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0054	0.0021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0054	0.0021	0.004
Treponema pallidum	phosphoglyceromutase	0.0054	0.0021	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1354	0.2202	0.4169
Mycobacterium ulcerans	thymidine phosphorylase	0.0765	0.1215	0.3915
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0054	0.0021	0.5
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0765	0.1215	1
Echinococcus granulosus	phosphoglycerate mutase	0.0054	0.0021	0.004
Giardia lamblia	Hypothetical protein	0.1872	0.3072	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0054	0.0021	0.004
Brugia malayi	UBASH3A protein homolog	0.0054	0.0021	0.0021
Toxoplasma gondii	phosphoglycerate mutase	0.0054	0.0021	0.5
Brugia malayi	hypothetical protein	0.0245	0.0342	0.0342
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0027	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.95 uM	Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 4 to 20 mins by spectrophotometry	ChEMBL.	23871912
Ki (binding)	= 19.57 uM	Mixed inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate by Lineweaver-Burk plot analysis	ChEMBL.	23871912
Ratio IC50 (binding)	= 14.5	Ratio of 7-DX IC50 to compound IC50 for human recombinant thymidine phosphorylase expressed in Escherichia coli	ChEMBL.	23871912

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: CHEMBL2418061

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 1767576