Detailed information for compound 68358

Basic information

Technical information
  • TDR Targets ID: 68358
  • Name: 2-[4-(4-aminophenyl)sulfonylanilino]acetic ac id
  • MW: 306.337 | Formula: C14H14N2O4S
  • H donors: 3 H acceptors: 4 LogP: 1.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
  • InChi: 1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)
  • InChiKey: FKKUMFTYSTZUJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-(4-aminophenyl)sulfonylphenyl]amino]ethanoic acid
  • 2-(4-sulfanilylanilino)acetic acid
  • acediasulfone
  • 2-[[4-(4-aminophenyl)sulfonylphenyl]amino]acetic acid
  • 80-03-5
  • 2-({4-[(4-Aminophenyl)sulfonyl]phenyl}amino)acetic acid
  • AIDS-109609
  • Acediasulfonum
  • EINECS 201-243-7
  • N-(4-((4-Aminophenyl)sulphonyl)phenyl)glycine
  • AIDS109609

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium berghei hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Toxoplasma gondii dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 Get druggable targets OG5_128803 All targets in OG5_128803
Neospora caninum Dihydropteroate synthase, related Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) Get druggable targets OG5_128803 All targets in OG5_128803
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium berghei hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium yoelii dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium knowlesi hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium yoelii hypothetical protein Get druggable targets OG5_128803 All targets in OG5_128803
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
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.2823 0.645
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0197 0.3127 0.5
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0251 0.475 1
Loa Loa (eye worm) STAT protein 0.0313 0.6605 1
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin 0.0175 0.2479 0.5219
Toxoplasma gondii dihydropteroate synthase 0.0427 1 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0427 1 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0197 0.3127 1
Brugia malayi STAT protein, DNA binding domain containing protein 0.0313 0.6605 1
Schistosoma mansoni hypothetical protein 0.0288 0.5859 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0427 1 0.5
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0251 0.475 1
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.0175 0.2479 0.5219
Leishmania major methionine synthase, putative 0.0093 0 0.5
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0251 0.475 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.2823 0.645
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0197 0.3127 0.2382
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0197 0.3127 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 0.82 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from M. lufu (DDS resistant) ChEMBL. 14695838
I50 (binding) = 0.87 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from M. lufu (DDS sensitive) ChEMBL. 14695838
I50 (binding) = 1.22 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from candida albicans ChEMBL. 14695838
I50 (binding) = 17.77 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei ChEMBL. 14695838
I50 (binding) = 37.05 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from Escherichia coli ChEMBL. 14695838
IC50 (binding) = 17.77 uM Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei ChEMBL. 14695838
IC50 (binding) = 20 uM Inhibition of Aldose reductase (AR) ChEMBL. 11356107
IC50 (binding) = 20 uM Inhibition of Aldose reductase (AR) ChEMBL. 11356107
Inhibition (binding) = 35 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 5 microg/mL ChEMBL. 11356107
Inhibition (binding) = 35 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 5 microg/mL ChEMBL. 11356107
Inhibition (binding) = 56 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 5 microg/mL; Experiment 2 ChEMBL. 11356107
Inhibition (binding) = 56 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 5 microg/mL; Experiment 2 ChEMBL. 11356107
Inhibition (binding) = 70 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 15 microg/mL; Experiment 2 ChEMBL. 11356107
Inhibition (binding) = 70 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 15 microg/mL; Experiment 2 ChEMBL. 11356107
Inhibition (binding) = 74 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 15 microg/mL ChEMBL. 11356107
Inhibition (binding) = 74 % Percentage inhibition of Aldose Reductase (AR) at a concentration of 15 microg/mL ChEMBL. 11356107
Inhibition (binding) = 92 % Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system at 100 uM by scintillation counting ChEMBL. 20006515
Inhibition (binding) = 97 % Inhibition of human recombinant DNMT1 expressed in baculovirus-insect cell system at 100 uM by scintillation counting ChEMBL. 20006515
pC (binding) = 6.06 In vitro inhibition of Mycobacterium lufu dihydopterate synthase. ChEMBL. 3572979

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

4 literature references were collected for this gene.

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