Detailed information for compound 1130648

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-/m1/s1
  • InChiKey: GSPOKKKCXNAFAB-SSDOTTSWSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (binding) = 98 % 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

Bibliographic References

1 literature reference was collected for this gene.

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