TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.386 | Formula: C20H13NO5S
H donors: 1 H acceptors: 4 LogP: 3.49 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1OC(=O)c2c3c1cc(cc3ccc2)NS(=O)(=O)/C=C/c1ccccc1
InChi: 1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+
InChiKey: SMYBPPBIOQBGQO-MDZDMXLPSA-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	thymidylate synthetase	Starlite/ChEMBL	References
Homo sapiens	thymidylate synthetase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium ulcerans	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Get druggable targets OG5_127385	All targets in OG5_127385
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus multilocularis	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Brugia malayi	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus granulosus	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127385	All targets in OG5_127385
Loa Loa (eye worm)	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Get druggable targets OG5_127385	All targets in OG5_127385
Onchocerca volvulus		Get druggable targets OG5_127385	All targets in OG5_127385
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium yoelii	thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania major	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	ko:K00560 thymidylate synthase [EC2.1.1.45], putative	Get druggable targets OG5_127385	All targets in OG5_127385
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385

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
Mycobacterium ulcerans	hypothetical protein	0.0024	0.011	0.0165
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0389	0.0655
Brugia malayi	Muscleblind-like protein	0.0153	0.1975	0.3658
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0163	0.2119	0.3916
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.011	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0709	0.1279
Echinococcus granulosus	lamin dm0	0.0028	0.0159	0.0122
Echinococcus multilocularis	thymidylate synthase	0.0389	0.5401	0.5383
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0165
Trichomonas vaginalis	conserved hypothetical protein	0.0185	0.2443	1
Trypanosoma brucei	unspecified product	0.004	0.0331	0.0548
Echinococcus granulosus	thymidylate synthase	0.0389	0.5401	0.5383
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Echinococcus multilocularis	musashi	0.0028	0.0159	0.0122
Echinococcus granulosus	intermediate filament protein	0.0028	0.0159	0.0122
Brugia malayi	hypothetical protein	0.0185	0.2443	0.4523
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.011	0.2477
Onchocerca volvulus		0.0028	0.0159	0.0091
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.011	0.0136
Mycobacterium ulcerans	thymidylate synthase	0.0389	0.5401	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.0314	0.0516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0154	0.0216
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0154	0.0216
Onchocerca volvulus		0.0389	0.5401	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0389	0.0655
Leishmania major	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0133	0.0177
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.011	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0133	0.0207
Schistosoma mansoni	terminal deoxycytidyl transferase	0.004	0.0331	0.0295
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0021	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.004	0.0331	0.0601
Trypanosoma cruzi	DNA polymerase eta, putative	0.0066	0.0709	0.1253
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0389	0.5401	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	0.5383
Echinococcus granulosus	lamin	0.0028	0.0159	0.0122
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0185	0.2443	0.4484
Leishmania major	hypothetical protein, conserved	0.0026	0.0133	0.0177
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.0389	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0151	0.0242
Loa Loa (eye worm)	thymidylate synthase	0.0389	0.5401	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0133	0.0177
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.066	0.1186
Trypanosoma brucei	unspecified product	0.0027	0.0154	0.0216
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.066	0.116
Brugia malayi	ImpB/MucB/SamB family protein	0.004	0.0331	0.0613
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.011	0.0204
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Echinococcus granulosus	dna polymerase eta	0.0066	0.0709	0.0674
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0331	0.0548
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0038	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0038	0.0057
Echinococcus multilocularis	muscleblind protein	0.0153	0.1975	0.1945
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.0314	0.0516
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.011	0.0165
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.011	0.2477
Mycobacterium tuberculosis	Conserved hypothetical protein	0.004	0.0331	0.0601
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.004	0.0331	0.0295
Leishmania major	mitochondrial DNA polymerase beta	0.0309	0.4241	0.7837
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0021	0.0027
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Trypanosoma brucei	unspecified product	0.0027	0.0154	0.0216
Echinococcus multilocularis	lamin	0.0028	0.0159	0.0122
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0331	0.0548
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0133	0.0207
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0038	0.003
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.004	0.0331	0.0576
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.066	0.116
Leishmania major	DNA polymerase eta, putative	0.0038	0.0314	0.0516
Giardia lamblia	DINP protein human, muc B family	0.004	0.0331	1
Schistosoma mansoni	lamin	0.0028	0.0159	0.0122
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.188	0.3435
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0309	0.4241	0.7837
Entamoeba histolytica	deoxycytidyl transferase, putative	0.004	0.0331	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	1
Toxoplasma gondii	hypothetical protein	0.005	0.0481	0.0828
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0331	0.0548
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.011	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0159	0.0255
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0309	0.4241	0.7837
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.188	0.3435
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.011	0.0136
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0309	0.4241	0.7837
Trypanosoma brucei	DNA polymerase kappa, putative	0.0027	0.0154	0.0216
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.066	0.0624
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.011	0.0192
Leishmania major	DNA polymerase eta, putative	0.0066	0.0709	0.1253
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	1
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0331	0.0576
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0133	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1975	0.3633
Echinococcus multilocularis	muscleblind protein 1	0.0153	0.1975	0.1945
Echinococcus multilocularis	dna polymerase kappa	0.004	0.0331	0.0295
Schistosoma mansoni	lamin	0.0028	0.0159	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1975	0.3633
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.011	0.0136
Brugia malayi	thymidylate synthase	0.0389	0.5401	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0038	0.003
Brugia malayi	intermediate filament protein	0.0028	0.0159	0.0294
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.011	0.0165
Echinococcus multilocularis	lamin dm0	0.0028	0.0159	0.0122
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.066	0.0624
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.011	0.0165
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.004	0.0331	0.0548
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0133	0.0177
Trypanosoma brucei	DNA polymerase eta, putative	0.0066	0.0709	0.1253
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.066	0.0624
Brugia malayi	hypothetical protein	0.0026	0.0133	0.0245
Echinococcus granulosus	muscleblind protein	0.0153	0.1975	0.1945
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0159	0.0294
Trichomonas vaginalis	DNA polymerase eta, putative	0.004	0.0331	0.1221
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0038	0.007
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.011	0.2477
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0133	0.0177
Echinococcus multilocularis	dna polymerase eta	0.0066	0.0709	0.0674
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.066	0.1186
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Echinococcus granulosus	dna polymerase kappa	0.004	0.0331	0.0295
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0527	0.0912
Onchocerca volvulus		0.0028	0.0159	0.0091
Mycobacterium ulcerans	hypothetical protein	0.0163	0.2119	0.39
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0159	0.0255
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.011	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0165
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0159	0.0255
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.066	0.0624
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0389	0.5401	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0038	0.003
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0038	0.003
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.004	0.0331	0.0295
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0038	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0389	0.5401	1
Mycobacterium tuberculosis	Hypothetical protein	0.0185	0.2443	0.4516
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0133	0.0207
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0331	0.0576
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.188	0.3435
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.004	0.0331	0.0295
Schistosoma mansoni	DNA polymerase eta	0.0066	0.0709	0.0674
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0389	0.0655
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0331	0.0548
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.011	0.0165
Brugia malayi	ImpB/MucB/SamB family protein	0.0066	0.0709	0.1314
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.011	0.0165
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0389	0.5401	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.011	0.0204
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0159	0.0122
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.066	0.121
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.004	0.0331	0.1221
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.066	0.1186

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.3 uM	Inhibition of Escherichia coli thymidylate synthase A	ChEMBL.	23273520
Ki (binding)	= 0.6 uM	Inhibition of human thymidylate synthase A	ChEMBL.	23273520

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: CHEMBL2323403

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 1728552