TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.815 | Formula: C16H11ClN6O3S
H donors: 3 H acceptors: 4 LogP: 1.82 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c(CSc2[nH]c(=O)n3c(n2)cc(n3)c2ccccc2)c(c(=O)[nH]1)Cl
InChi: 1S/C16H11ClN6O3S/c17-12-10(18-14(25)20-13(12)24)7-27-15-19-11-6-9(8-4-2-1-3-5-8)22-23(11)16(26)21-15/h1-6H,7H2,(H,19,21,26)(H2,18,20,24,25)
InChiKey: JGSOGAZDQBLJBB-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
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 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
Echinococcus multilocularis	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
Echinococcus multilocularis	insulin receptor	0.0108	0.133	0.133
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0145	0.1822	0.1692
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0216	0.2754	0.2638
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Echinococcus multilocularis	thymidine phosphorylase	0.0765	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0163	0.032
Echinococcus multilocularis	epidermal growth factor receptor	0.0183	0.2312	0.2312
Trypanosoma brucei	ferric reductase transmembrane protein, putative	0.0034	0.0348	1
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0.0342	0.5075
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0163	0.0303
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Echinococcus granulosus	dnaJ subfamily B	0.0417	0.5398	0.5398
Echinococcus multilocularis		0.0106	0.1299	0.1299
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0145	0.1822	0.1692
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Echinococcus granulosus	epidermal growth factor receptor	0.0341	0.4397	0.4397
Giardia lamblia	DINP protein human, muc B family	0.002	0.0163	0.0018
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0157	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0163	0.3996
Leishmania major	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0033	0.0342	0.9816
Schistosoma mansoni	hypothetical protein	0.0417	0.5398	1
Mycobacterium ulcerans	thymidine phosphorylase	0.0765	1	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0341	0.4397	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0157	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0163	0.3996
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0163	0.0163
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.2754	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0034	0.0348	0.0742
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0298	0.383	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0183	0.2312	0.2312
Brugia malayi	Furin-like cysteine rich region family protein	0.0341	0.4397	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0083	0.1378
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0157	0.3781
Trichomonas vaginalis	rotamase, putative	0.0034	0.0353	0.0534
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0163	0.032
Treponema pallidum	fructose-bisphosphate aldolase	0.0298	0.383	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0108	0.133	0.133
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0024	0.0024
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0033	0.0342	0.082
Loa Loa (eye worm)	TK/INSR protein kinase	0.0108	0.133	0.2988
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0765	1	1
Leishmania major	ferric reductase, putative	0.0034	0.0348	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0298	0.383	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.0722	0.1338
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0635	1
Trichomonas vaginalis	rotamase, putative	0.0033	0.0342	0.0505
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0342	0.9816
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.0034	0.0348	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0342	0.9816
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.0034	0.0348	1
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0033	0.0342	0.9816
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0157	0.3781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0083	0.1378
Echinococcus multilocularis	dnaJ subfamily B	0.0417	0.5398	0.5398
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0157	0.3781
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0157	0.5
Schistosoma mansoni	tyrosine kinase	0.0182	0.23	0.4261
Schistosoma mansoni	ap endonuclease	0.0019	0.0157	0.029
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0157	0.0331
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0157	0.0157
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Schistosoma mansoni	cpg binding protein	0.0031	0.0312	0.0578
Brugia malayi	CXXC zinc finger family protein	0.0029	0.029	0.0612
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0163	0.3996
Brugia malayi	Protein kinase domain containing protein	0.0108	0.133	0.299
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0163	0.3996
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Echinococcus granulosus	epidermal growth factor receptor	0.0183	0.2312	0.2312
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0163	0.0018
Echinococcus granulosus	dna polymerase eta	0.002	0.0163	0.0163
Trypanosoma brucei	unspecified product	0.0014	0.0083	0.1378
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0163	0.0007
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0157	0.0331
Trypanosoma brucei	unspecified product	0.0014	0.0083	0.1378
Echinococcus granulosus	cpg binding protein	0.0031	0.0312	0.0312
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0108	0.133	0.133
Echinococcus multilocularis	dna polymerase eta	0.002	0.0163	0.0163
Schistosoma mansoni	tyrosine kinase	0.0183	0.2312	0.4282
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0163	0.0323
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0157	0.0308
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0034	0.0353	0.0753
Schistosoma mansoni	cpg binding protein	0.0031	0.0312	0.0578
Echinococcus multilocularis	expressed protein	0.0034	0.0353	0.0353
Schistosoma mansoni	rotamase	0.0034	0.0353	0.0654
Onchocerca volvulus	Dual oxidase homolog	0.0034	0.0348	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0312	0.0312
Echinococcus granulosus	dna polymerase kappa	0.002	0.0163	0.0163
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0083	0.1378
Trypanosoma brucei	unspecified product	0.002	0.0163	0.3996
Schistosoma mansoni	tyrosine kinase	0.0182	0.23	0.4261
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0353	0.0534
Echinococcus multilocularis	epidermal growth factor receptor	0.0341	0.4397	0.4397
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Giardia lamblia	Fructose-bisphosphate aldolase	0.0298	0.383	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0163	0.3996
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0.0163	0.0349
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0024	0.0024
Echinococcus granulosus	insulin receptor	0.0108	0.133	0.133
Schistosoma mansoni	cpg binding protein	0.0029	0.029	0.0537
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0163	0.3996
Schistosoma mansoni	tyrosine kinase	0.0183	0.2312	0.4282
Echinococcus granulosus	expressed protein	0.0034	0.0353	0.0353
Leishmania major	DNA polymerase eta, putative	0.002	0.0163	0.3996
Schistosoma mansoni	tyrosine kinase	0.0108	0.133	0.2464
Schistosoma mansoni	DNA polymerase eta	0.002	0.0163	0.0303
Toxoplasma gondii	exonuclease III APE	0.0019	0.0157	0.1955
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0157	0.0157
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0163	0.0163
Schistosoma mansoni	tyrosine kinase	0.0341	0.4397	0.8146
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0157	0.0305
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0163	0.0018
Schistosoma mansoni	tyrosine kinase	0.0108	0.133	0.2464
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0163	0.0007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0157	0.3781
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Brugia malayi	Blistered cuticle protein 3	0.0034	0.0348	0.0745
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0163	0.0163
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0163	0.0007
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0163	0.0007
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Schistosoma mansoni	ap endonuclease	0.0019	0.0157	0.029
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0216	0.2754	0.2638
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0298	0.383	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0163	0.3996
Schistosoma mansoni	tyrosine kinase	0.0182	0.23	0.4261
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0163	0.0303
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0034	0.0353	0.0756
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.029	0.0609
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0163	0.0323

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13 uM	Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry	ChEMBL.	24177367

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: CHEMBL3087275

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 1842742