Detailed information for compound 723744

Basic information

Technical information
  • TDR Targets ID: 723744
  • Name: 3-(3,4-dimethylphenyl)-1-[2-(4-sulfamoylpheny l)ethyl]thiourea
  • MW: 363.498 | Formula: C17H21N3O2S2
  • H donors: 2 H acceptors: 2 LogP: 3.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC(=NCCc1ccc(cc1)S(=O)(=O)N)Nc1ccc(c(c1)C)C
  • InChi: 1S/C17H21N3O2S2/c1-12-3-6-15(11-13(12)2)20-17(23)19-10-9-14-4-7-16(8-5-14)24(18,21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,21,22)(H2,19,20,23)
  • InChiKey: HOGQMFQJKXASIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • STK164720
  • ZINC02213389
  • 4-[2-({[(3,4-dimethylphenyl)amino]carbonothioyl}amino)ethyl]benzenesulfonamide
  • MLS000581524
  • SMR000200151

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens polypyrimidine tract binding protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127719 All targets in OG5_127719
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma congolense Double RNA binding domain protein 3 Get druggable targets OG5_127719 All targets in OG5_127719
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum RNA-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Leishmania major RNA-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Trypanosoma brucei Double RNA binding domain protein 3 Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium vivax polypyrimidine tract binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Echinococcus multilocularis Regulator of differentiation 1 Get druggable targets OG5_127719 All targets in OG5_127719
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis RNA-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Trypanosoma cruzi polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127719 All targets in OG5_127719
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni polypyrimidine tract binding protein Get druggable targets OG5_127719 All targets in OG5_127719
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma brucei Double RNA-binding domain containing protein 4 Get druggable targets OG5_127719 All targets in OG5_127719
Schistosoma mansoni polypyrimidine tract binding protein Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium yoelii neural polypyrimidine tract binding protein Get druggable targets OG5_127719 All targets in OG5_127719
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Plasmodium knowlesi polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127719 All targets in OG5_127719
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Echinococcus granulosus Regulator of differentiation 1 Get druggable targets OG5_127719 All targets in OG5_127719
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127719 All targets in OG5_127719
Onchocerca volvulus Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium falciparum polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense polypyrimidine tract-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Regulator of differentiation 1, putative Get druggable targets OG5_127719 All targets in OG5_127719
Toxoplasma gondii RNA recognition motif-containing protein Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana RNA-binding protein, putative Get druggable targets OG5_127719 All targets in OG5_127719
Schistosoma japonicum expressed protein Get druggable targets OG5_127719 All targets in OG5_127719
Neospora caninum GG11844, related Get druggable targets OG5_127719 All targets in OG5_127719
Trypanosoma brucei gambiense RNA-binding protein, putative,DRBD4 Get druggable targets OG5_127719 All targets in OG5_127719
Trypanosoma cruzi Double RNA binding domain protein 3 Get druggable targets OG5_127719 All targets in OG5_127719
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni polypyrimidine tract binding protein Get druggable targets OG5_127719 All targets in OG5_127719
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense RNA-binding protein, putative,DRBD4 Get druggable targets OG5_127719 All targets in OG5_127719
Leishmania donovani Double RNA binding domain protein 3 Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127719 All targets in OG5_127719
Schistosoma japonicum Polypyrimidine tract-binding protein 1, putative Get druggable targets OG5_127719 All targets in OG5_127719
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis heterogeneous nuclear ribonucleoprotein l polypyrimidine tract binding protein 1 557 aa 517 aa 28.4 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.034 0.0294
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.034 0.0288
Plasmodium falciparum glutathione reductase 0.0046 0.2523 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.2523 1
Trypanosoma cruzi polypyrimidine tract-binding protein, putative 0.0015 0.0274 0.1087
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.034 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.034 0.1349
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.034 0.1349
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.2523 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0274 0.0274
Treponema pallidum NADH oxidase 0.0016 0.034 0.5
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.034 0.1349
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.034 0.0294
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.034 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.034 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.7652 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.034 0.0308
Plasmodium falciparum thioredoxin reductase 0.0016 0.034 0.0294
Brugia malayi hypothetical protein 0.0015 0.0274 0.0242
Plasmodium falciparum thioredoxin reductase 0.0046 0.2523 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Plasmodium falciparum glutathione reductase 0.0016 0.034 0.0294
Loa Loa (eye worm) hypothetical protein 0.0015 0.0274 0.0274
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.034 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.2568 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.7652 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.034 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.034 0.0294
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Trypanosoma brucei trypanothione reductase 0.0046 0.2523 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.034 0.0288
Mycobacterium tuberculosis Probable reductase 0.0104 0.6802 0.8837
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.034 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.034 0.5
Brugia malayi glutathione reductase 0.0046 0.2523 0.2498
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.034 0.0345
Brugia malayi MH2 domain containing protein 0.0144 0.9724 0.9723
Toxoplasma gondii thioredoxin reductase 0.0046 0.2523 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2523 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.034 0.1349
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.034 0.1349
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.034 0.0294
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.034 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.7652 1
Schistosoma mansoni polypyrimidine tract binding protein 0.0015 0.0274 0.0278
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.034 0.0294
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.034 0.1349
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.034 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.2523 0.2523
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.6802 0.8837
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.6802 0.8837
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.034 0.1349
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.6802 0.8837
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.034 0.1349
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Schistosoma mansoni polypyrimidine tract binding protein 0.0015 0.0274 0.0278
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9724 0.9724
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.034 0.1349
Brugia malayi Thioredoxin reductase 0.0046 0.2523 0.2498
Loa Loa (eye worm) glutathione reductase 0.0046 0.2523 0.2523
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.7652 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.2523 0.2985
Trypanosoma brucei Double RNA-binding domain containing protein 4 0.0015 0.0274 0.1087
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9724 0.9724
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.2568 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.6802 0.8837
Leishmania major trypanothione reductase 0.0046 0.2523 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.034 0.1349
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.034 0.0294
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.6802 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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