TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 231.226 | Formula: C8H9NO5S
H donors: 3 H acceptors: 5 LogP: -2.96 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@H](c1ccc(cc1)S(=O)(=O)O)N
InChi: 1S/C8H9NO5S/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChiKey: GSPOKKKCXNAFAB-ZETCQYMHSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	ImpB/MucB/SamB family protein	0.0089	0.4746	0.483
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0528	0.0772
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Echinococcus granulosus	dna polymerase eta	0.0089	0.4746	0.4602
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0528	0.0458
Schistosoma mansoni	6-phosphofructokinase	0.0107	0.5959	0.5848
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.5959	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.3695	0.6153
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0074	0.3737	0.3565
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.4876	0.4736
Brugia malayi	Pip kinase protein 2	0.016	0.9541	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0067	0.3244	0.3058
Echinococcus multilocularis	RUN	0.0024	0.0342	0.0076
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0038	0.1323	0.132
Echinococcus granulosus	tar DNA binding protein	0.0062	0.2943	0.2749
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Brugia malayi	6-phosphofructokinase	0.0107	0.5959	0.6138
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0528	0.0772
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0029	0.0683	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0023	0.0268	0.0449
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.5959	1
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0074	0.3737	0.387
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0528	0.0772
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.2943	0.3031
Loa Loa (eye worm)	hypothetical protein	0.0089	0.4746	0.4936
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0073	0.0123
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0074	0.3737	0.6096
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.016	0.9541	0.9528
Loa Loa (eye worm)	phosphofructokinase	0.0107	0.5959	0.6217
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0528	0.048
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0107	0.5959	1
Brugia malayi	TAR-binding protein	0.0062	0.2943	0.2885
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2943	0.2749
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0023	0.0268	0.0205
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0029	0.0683	0.073
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0342	0.0076
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.3695	0.6201
Schistosoma mansoni	DNA polymerase eta	0.0089	0.4746	0.4602
Toxoplasma gondii	phosphofructokinase PFKII	0.0029	0.0683	0.1211
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.5959	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0342	0.0076
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.1323	0.2123
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0528	0.0772
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0528	0.048
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2943	0.2749
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.3695	0.6153
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0038	0.1323	0.1854
Trypanosoma brucei	unspecified product	0.0026	0.0518	0.044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Echinococcus multilocularis	dna polymerase kappa	0.0038	0.1323	0.1084
Trypanosoma cruzi	DNA polymerase eta, putative	0.0062	0.2958	0.4726
Plasmodium vivax	6-phosphofructokinase, putative	0.0029	0.0683	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Trypanosoma brucei	unspecified product	0.0038	0.1323	0.1854
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.2943	0.2749
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0528	0.0772
Trypanosoma brucei	unspecified product	0.0026	0.0518	0.044
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0074	0.3737	0.6096
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0074	0.3737	0.3565
Brugia malayi	hypothetical protein	0.0024	0.0342	0.008
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.2943	0.2885
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.1323	0.1138
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.4876	0.4736
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Schistosoma mansoni	6-phosphofructokinase	0.0107	0.5959	0.5848
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0038	0.1323	0.1854
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0062	0.2958	0.7848
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.016	0.9541	0.9528
Leishmania major	DNA polymerase eta, putative	0.0089	0.4746	0.7869
Onchocerca volvulus		0.016	0.9541	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.3695	0.3522
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.4876	0.5073
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.2943	0.3031
Brugia malayi	RNA binding protein	0.0062	0.2943	0.2885
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.1323	0.1854
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.3695	0.3522
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.4876	0.4736
Giardia lamblia	DINP protein human, muc B family	0.0038	0.1323	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0342	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0342	0.0284
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0683	1
Echinococcus multilocularis	6 phosphofructokinase	0.0107	0.5959	0.5848
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0528	0.0772
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0528	0.0458
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1323	0.1854
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.016	0.9541	0.9528
Echinococcus granulosus	transcription factor Dp 1	0.0043	0.1628	0.1398
Trypanosoma cruzi	DNA polymerase eta, putative	0.0089	0.4746	0.7869
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0023	0.0268	0.033
Loa Loa (eye worm)	RNA binding protein	0.0062	0.2943	0.3031
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0074	0.3737	0.3565
Leishmania major	DNA polymerase eta, putative	0.0062	0.2958	0.4726
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.3737	0.6096
Echinococcus granulosus	dna polymerase kappa	0.0038	0.1323	0.1084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0038	0.1323	0.1084
Plasmodium vivax	6-phosphofructokinase, putative	0.0029	0.0683	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0038	0.1323	0.1084
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0107	0.5959	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0023	0.0268	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0038	0.1323	0.222
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.4876	0.4736
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.5959	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0528	0.0772
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1323	0.1854
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.5959	1
Brugia malayi	hypothetical protein	0.0024	0.0342	0.008
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.016	0.9541	0.9528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.4876	0.4736
Loa Loa (eye worm)	6-phosphofructokinase	0.0107	0.5959	0.6217
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2943	0.2749
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.3737	0.6096
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Trichomonas vaginalis	DNA polymerase eta, putative	0.0038	0.1323	0.1854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0518	0.044
Echinococcus multilocularis	geminin	0.0166	1	1
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0029	0.0683	0.1211
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.3695	0.3522
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0528	0.0281
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0518	0.044
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.3695	0.3522
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0528	0.0886
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.4876	0.497
Echinococcus granulosus	RUN	0.0024	0.0342	0.0076
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0528	0.0458
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0342	0.0076
Leishmania major	ATP-dependent phosphofructokinase	0.0107	0.5959	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0528	0.048
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0342	0.0076
Schistosoma mansoni	lipoxygenase	0.0024	0.0342	0.0076
Mycobacterium ulcerans	6-phosphofructokinase	0.0107	0.5959	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0528	0.0772
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0074	0.3737	0.3742
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.0268	0.3186
Echinococcus multilocularis	dna polymerase eta	0.0089	0.4746	0.4602
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0683	1
Schistosoma mansoni	polycystin 1-related	0.0024	0.0342	0.0076
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2943	0.2749
Loa Loa (eye worm)	pip kinase 2	0.016	0.9541	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0067	0.3244	0.3058
Schistosoma mansoni	loxhd1	0.0024	0.0342	0.0076
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.5959	1
Brugia malayi	phosphofructokinase	0.0107	0.5959	0.6138
Onchocerca volvulus		0.0027	0.0528	0.0202
Loa Loa (eye worm)	hypothetical protein	0.016	0.9541	1
Brugia malayi	6-phosphofructokinase	0.0107	0.5959	0.6138
Schistosoma mansoni	lipoxygenase	0.0067	0.3244	0.3058
Brugia malayi	Doublecortin family protein	0.0024	0.0342	0.008
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0528	0.0458
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.1323	0.2123
Schistosoma mansoni	rab6-interacting	0.0024	0.0342	0.0076
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0342	0.0284
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0528	0.0458
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0528	0.0458
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0107	0.5959	1
Echinococcus multilocularis	transcription factor Dp 1	0.0043	0.1628	0.1398
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0038	0.1323	0.222
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0528	0.0281
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0342	0.4407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.4876	0.4736
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.5959	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0528	0.0886
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1323	0.1854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0107	0.5959	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0342	0.0284
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.0268	0.3186
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.4876	0.4736
Loa Loa (eye worm)	6-phosphofructokinase	0.0107	0.5959	0.6217
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0029	0.0683	0.073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Schistosoma mansoni	hypothetical protein	0.0024	0.0342	0.0076
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0038	0.1323	0.1084
Trypanosoma brucei	DNA polymerase eta, putative	0.0089	0.4746	0.7869
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0683	0.073
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0026	0.0518	0.044
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0107	0.5959	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2943	0.2749
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.3695	1
Echinococcus granulosus	6 phosphofructokinase	0.0107	0.5959	0.5848
Plasmodium vivax	multidomain scavenger receptor, putative	0.0024	0.0342	0.4407
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0342	0.0076
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0038	0.1323	0.1084
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0029	0.0683	0.073
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0029	0.0683	0.3934
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0029	0.0683	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.3695	0.6022
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.3737	0.6096
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.3695	0.6153
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Toxoplasma gondii	6-phosphofructokinase	0.0029	0.0683	0.1211
Leishmania major	DNA polymerase kappa, putative	0.0038	0.1323	0.1854
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0528	0.0281
Schistosoma mansoni	rab6-interacting	0.0024	0.0342	0.0076

Activities

Activity type	Activity value	Assay description	Source	Reference
Drug uptake (binding)	= 55 %	Inhibition of amino acid transport system xc- in human SNB19 cells assessed as [3H]L-glutamate uptake at 500 uM after 24 hrs by liquid scintillation counting	ChEMBL.	20303751

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: CHEMBL1093798

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 1119224