Detailed information for compound 1392974

Basic information

Technical information
  • TDR Targets ID: 1392974
  • Name: N-(3-acetyl-7-bromo-2-methyl-1-benzofuran-5-y l)-4-bromobenzenesulfonamide
  • MW: 487.162 | Formula: C17H13Br2NO4S
  • H donors: 1 H acceptors: 3 LogP: 4.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c2c(c1)c(C(=O)C)c(o2)C
  • InChi: 1S/C17H13Br2NO4S/c1-9(21)16-10(2)24-17-14(16)7-12(8-15(17)19)20-25(22,23)13-5-3-11(18)4-6-13/h3-8,20H,1-2H3
  • InChiKey: FEJOYOGTSQOFHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-acetyl-7-bromo-2-methyl-benzofuran-5-yl)-4-bromo-benzenesulfonamide
  • N-(3-acetyl-7-bromo-2-methyl-5-benzofuranyl)-4-bromobenzenesulfonamide
  • 4-bromo-N-(7-bromo-3-ethanoyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide
  • ZINC03221625
  • EU-0074307
  • T0511-1458
  • NCGC00141237-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], 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
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related 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
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis trypanothione 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
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana 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 infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutathione reductase 0.0046 0.0204 0.0447
Entamoeba histolytica kinesin, putative 0.0192 0.1205 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0685 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0204 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0 0.5
Plasmodium falciparum kinesin-5 0.0192 0.1205 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0209 0.0209
Brugia malayi Kinesin motor domain containing protein 0.0192 0.1205 0.7474
Leishmania major trypanothione reductase 0.0046 0.0204 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0138 0.1149
Trypanosoma brucei trypanothione reductase 0.0046 0.0204 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0138 0.1149
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0605 0.8837
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0138 0.0159
Brugia malayi Thioredoxin reductase 0.0046 0.0204 0.1268
Loa Loa (eye worm) kinesin-like protein KLP2 0.0192 0.1205 0.7236
Plasmodium falciparum thioredoxin reductase 0.0046 0.0204 0.1696
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0138 0.0138
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0685 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0204 0.2985
Brugia malayi Pre-SET motif family protein 0.0251 0.1612 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0138 0.0159
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0138 0.0138
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0209 0.0209
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0605 0.8837
Brugia malayi Pre-SET motif family protein 0.0036 0.0138 0.0859
Mycobacterium tuberculosis Probable reductase 0.0104 0.0605 0.8837
Schistosoma mansoni kinesin eg-5 0.0192 0.1205 0.1387
Brugia malayi glutathione reductase 0.0046 0.0204 0.1268
Echinococcus multilocularis kinesin family 1 0.1477 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0204 0.1696
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0138 0.0159
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0138 0.0159
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0204 0.0447
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0605 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0605 0.8837
Onchocerca volvulus 0.0286 0.185 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.0204 0.1696
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0 0.5
Plasmodium falciparum glutathione reductase 0.0046 0.0204 0.1696
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0605 0.8837
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1612 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.185 1
Giardia lamblia Kinesin-5 0.0192 0.1205 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.1285 0.8687 1
Plasmodium vivax kinesin-5 0.0192 0.1205 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0129 0.0129
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0685 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0192 0.1205 1
Treponema pallidum NADH oxidase 0.0016 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0046 0.0204 0.1696
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0138 0.0138
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0685 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 5.6234 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 (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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