Detailed information for compound 1573750

Basic information

Technical information
  • TDR Targets ID: 1573750
  • Name: 2-[(3-methoxyphenyl)methyl-(4-methylphenyl)su lfonylamino]benzoic acid
  • MW: 411.471 | Formula: C22H21NO5S
  • H donors: 1 H acceptors: 4 LogP: 3.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C(=O)O
  • InChi: 1S/C22H21NO5S/c1-16-10-12-19(13-11-16)29(26,27)23(15-17-6-5-7-18(14-17)28-2)21-9-4-3-8-20(21)22(24)25/h3-14H,15H2,1-2H3,(H,24,25)
  • InChiKey: SHYSAABJUCFNCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-methoxyphenyl)methyl-(4-methylphenyl)sulfonyl-amino]benzoic acid
  • 2-[(3-methoxybenzyl)-(4-methylphenyl)sulfonyl-amino]benzoic acid
  • 23145-77-9
  • NSC124443

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.024 0.3392 1
Onchocerca volvulus 0.0021 0.0155 0.0034
Echinococcus granulosus poly ADP ribose polymerase 1 0.0098 0.1296 0.1298
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.02 0.2803 0.4601
Brugia malayi Tnks protein 0.0677 0.9861 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0134 0.1832 1
Trichomonas vaginalis set domain proteins, putative 0.0165 0.2284 0.6732
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0745 0.2197
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0061 0.0745 0.0745
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.0001 0.0004
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0072 0.0918 0.1507
Onchocerca volvulus Tankyrase homolog 0.0615 0.8949 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0222 0.3136 1
Loa Loa (eye worm) intermediate filament protein 0.0019 0.0125 0.0136
Brugia malayi intermediate filament protein 0.0019 0.0125 0.0127
Brugia malayi Liprin-alpha 2 0.0061 0.0745 0.0756
Echinococcus multilocularis musashi 0.0019 0.0125 0.0125
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.005 0.005
Echinococcus granulosus Ankyrin 0.001 0.00000010993 0.00000011009
Loa Loa (eye worm) hypothetical protein 0.0098 0.1296 0.1423
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.024 0.3392 0.3726
Loa Loa (eye worm) hypothetical protein 0.0061 0.0745 0.0817
Loa Loa (eye worm) hypothetical protein 0.0061 0.0745 0.0817
Echinococcus granulosus lamin dm0 0.0019 0.0125 0.0125
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0059 0.0726 0.1192
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0155 0.0155
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0134 0.1832 0.54
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.02 0.2803 0.4601
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0422 0.6091 1
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0098 0.1296 0.1423
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0745 0.2197
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Echinococcus multilocularis liprin alpha 2 0.0061 0.0745 0.0746
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.005 0.005
Plasmodium vivax tyrosine kinase-like protein, putative 0.0061 0.0745 0.1823
Echinococcus granulosus stromal interaction molecule 1 0.0061 0.0745 0.0746
Brugia malayi hypothetical protein 0.002 0.0139 0.0141
Loa Loa (eye worm) hypothetical protein 0.0061 0.0745 0.0817
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.024 0.3392 1
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.001 0.00000010993 0.00000032406
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.002 0.0144 0.0144
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0061 0.0745 0.2197
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0134 0.1832 0.54
Echinococcus multilocularis stromal interaction molecule 1 0.0061 0.0745 0.0746
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0745 0.2197
Schistosoma mansoni hypothetical protein 0.0061 0.0745 0.0745
Echinococcus granulosus tumor protein p63 0.0451 0.6517 0.6527
Loa Loa (eye worm) hypothetical protein 0.0066 0.0824 0.0904
Schistosoma mansoni cellular tumor antigen P53 0.0066 0.0824 0.0824
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0134 0.1832 0.2011
Echinococcus multilocularis tankyrase 0.0685 0.9986 1
Onchocerca volvulus 0.0066 0.0824 0.0792
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0059 0.0726 0.1192
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.024 0.3392 0.5569
Onchocerca volvulus 0.0134 0.1832 0.1934
Schistosoma mansoni sarm1 0.0061 0.0745 0.0745
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0098 0.1296 0.1298
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0145 0.1988 0.2183
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0098 0.1296 0.3524
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0061 0.0745 0.0756
Brugia malayi WGR domain containing protein 0.0098 0.1296 0.1314
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0098 0.1296 0.2128
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0134 0.1832 0.2556
Onchocerca volvulus 0.0166 0.2298 0.2462
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0422 0.6091 1
Schistosoma mansoni hypothetical protein 0.0061 0.0745 0.0745
Schistosoma mansoni hypothetical protein 0.0061 0.0745 0.0745
Brugia malayi Intermediate filament tail domain containing protein 0.0019 0.0125 0.0127
Echinococcus granulosus poly adp ribose polymerase 2 0.0098 0.1296 0.1298
Loa Loa (eye worm) hypothetical protein 0.0018 0.012 0.013
Toxoplasma gondii hypothetical protein 0.0068 0.0855 0.2162
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.001 0.00000010993 0.00000032406
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0059 0.0726 0.1192
Schistosoma mansoni hypothetical protein 0.0061 0.0745 0.0745
Plasmodium falciparum tyrosine kinase-like protein 0.0061 0.0745 0.1444
Echinococcus multilocularis SAM domain containing protein 0.0061 0.0745 0.0746
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0298 0.049
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0061 0.0745 0.0817
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0134 0.1832 0.54
Loa Loa (eye worm) hypothetical protein 0.0021 0.0155 0.0169
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.024 0.3392 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0124 0.1678 0.1842
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0098 0.1296 0.1296
Loa Loa (eye worm) hypothetical protein 0.0061 0.0745 0.0817
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.001 0.00000010993 0.00000032406
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.024 0.3392 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Echinococcus granulosus lamin 0.0019 0.0125 0.0125
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0061 0.0745 0.0746
Brugia malayi hypothetical protein 0.0061 0.0745 0.0756
Echinococcus multilocularis lamin dm0 0.0019 0.0125 0.0125
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.001 0.0001 0.0004
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.001 0.00000010993 0.00000032406
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Schistosoma mansoni lamin 0.0019 0.0125 0.0125
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.024 0.3392 0.3726
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0021 0.0155 0.0155
Brugia malayi Pre-SET motif family protein 0.0021 0.0155 0.0157
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Brugia malayi MH2 domain containing protein 0.0144 0.1981 0.2009
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.024 0.3392 0.3397
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Trypanosoma brucei poly(adp-ribose) polymerase 0.0098 0.1296 0.2128
Trypanosoma brucei ubiquitin-protein ligase, putative 0.024 0.3392 0.5569
Trichomonas vaginalis unc-44 ankyrins, putative 0.001 0.00000010993 0.00000032406
Echinococcus granulosus liprin beta 1 0.0061 0.0745 0.0746
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.024 0.3392 0.5569
Echinococcus granulosus intermediate filament protein 0.0019 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0014 0.005 0.005
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0098 0.1296 0.1296
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0298 0.0443
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0061 0.0745 0.1823
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0155 0.0155
Echinococcus granulosus SAM domain containing protein 0.0061 0.0745 0.0746
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.024 0.3392 0.344
Brugia malayi Pre-SET motif family protein 0.0145 0.1988 0.2016
Loa Loa (eye worm) hypothetical protein 0.0019 0.0125 0.0136
Echinococcus multilocularis Ankyrin 0.001 0.0001 0.0001
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.001 0.00000010993 0.00000032406
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Echinococcus multilocularis liprin beta 1 0.0061 0.0745 0.0746
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.001 0.00000010993 0.00000032406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0155 0.0155
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1981 0.2176
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0098 0.1296 0.2128
Trichomonas vaginalis unc-44 ankyrins, putative 0.001 0.00000010993 0.00000032406
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0021 0.0155 0.0155
Mycobacterium ulcerans hypothetical protein 0.0222 0.3136 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0134 0.1832 0.54
Trichomonas vaginalis ankyrin, putative 0.001 0.0001 0.0004
Brugia malayi Neurabin protein 1 0.0061 0.0745 0.0756
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0422 0.6091 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.024 0.3392 1
Plasmodium falciparum protein kinase, putative 0.0061 0.0745 0.1444
Brugia malayi follicle stimulating hormone receptor 0.0124 0.1678 0.1701
Schistosoma mansoni intermediate filament proteins 0.0019 0.0125 0.0125
Brugia malayi hypothetical protein 0.0061 0.0745 0.0756
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0134 0.1832 0.54
Schistosoma mansoni lip-related protein (liprin) alpha 0.0061 0.0745 0.0745
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0298 0.049
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0155 0.0155
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0098 0.1296 0.1298
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0019 0.0125 0.0136
Onchocerca volvulus 0.0061 0.0745 0.0702
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.02 0.2803 0.4601
Leishmania major hypothetical protein, conserved 0.003 0.0298 0.049
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.024 0.3392 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0745 0.2197
Loa Loa (eye worm) hypothetical protein 0.0518 0.7516 0.8257
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0134 0.1832 0.2556
Loa Loa (eye worm) tnks protein 0.0625 0.9101 1
Echinococcus multilocularis lamin 0.0019 0.0125 0.0125
Echinococcus granulosus tankyrase 0.0685 0.9986 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0134 0.1832 0.1858
Leishmania major mitochondrial DNA polymerase beta 0.0422 0.6091 1
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0061 0.0745 0.0746
Trichomonas vaginalis ankyrin, putative 0.001 0.00000010993 0.00000032406
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0298 0.049
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0298 0.0443
Brugia malayi WGR domain containing protein 0.0098 0.1296 0.1314
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0726 0.1192
Loa Loa (eye worm) hypothetical protein 0.003 0.0298 0.0326
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.024 0.3392 0.5569
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1981 0.2176
Loa Loa (eye worm) hypothetical protein 0.0061 0.0745 0.0817
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0134 0.1832 0.54
Schistosoma mansoni lamin 0.0019 0.0125 0.0125
Echinococcus multilocularis tumor protein p63 0.0451 0.6517 0.6527
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.024 0.3392 0.3392
Onchocerca volvulus 0.0061 0.0745 0.0702
Echinococcus granulosus liprin alpha 2 0.0061 0.0745 0.0746
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.1296 0.382
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.001 0.00000010993 0.00000032406
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0155 0.0155
Echinococcus granulosus Sterile alpha motif SAM 0.0061 0.0745 0.0746
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.024 0.3392 0.3397
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0098 0.1296 0.1298
Brugia malayi hypothetical protein 0.003 0.0298 0.0303
Brugia malayi ubiquitin conjugating enzyme protein 13 0.024 0.3392 0.344
Brugia malayi coiled-coil like protein 1 0.0061 0.0745 0.0756

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0024 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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

No literature references available for this target.

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