Detailed information for compound 1441288

Basic information

Technical information
  • TDR Targets ID: 1441288
  • Name: 5-bromo-N-[[4-[4-(3-methoxyphenyl)piperazine- 1-carbonyl]cyclohexyl]methyl]thiophene-2-sulf onamide
  • MW: 556.536 | Formula: C23H30BrN3O4S2
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCC(CC1)CNS(=O)(=O)c1ccc(s1)Br
  • InChi: 1S/C23H30BrN3O4S2/c1-31-20-4-2-3-19(15-20)26-11-13-27(14-12-26)23(28)18-7-5-17(6-8-18)16-25-33(29,30)22-10-9-21(24)32-22/h2-4,9-10,15,17-18,25H,5-8,11-14,16H2,1H3
  • InChiKey: RVHVFSAVJQANDZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-bromo-N-[[4-[[4-(3-methoxyphenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-thiophenesulfonamide
  • 5-bromo-N-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]carbonylcyclohexyl]methyl]thiophene-2-sulfonamide
  • NCGC00106820-01
  • EU-0058179
  • C274-3546

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 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) 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
Loa Loa (eye worm) 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
Brugia malayi RE18450p 0.0203 0.0667 1
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0203 0.0667 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0203 0.0667 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0203 0.0667 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0203 0.0667 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0203 0.0667 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0203 0.0667 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0203 0.0667 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0203 0.0667 1
Schistosoma mansoni fad oxidoreductase 0.0203 0.0667 0.0667
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0203 0.0667 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0203 0.0667 0.5
Schistosoma mansoni d-amino acid oxidase 0.2435 1 1
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0203 0.0667 0.0667
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0203 0.0667 0.5
Leishmania major hypothetical protein, conserved 0.0203 0.0667 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0203 0.0667 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.0667 0.0257
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.2232 0.9151 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0203 0.0667 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0203 0.0667 0.0257
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.2435 1 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0203 0.0667 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0203 0.0667 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0203 0.0667 0.5
Schistosoma mansoni NAD dehydrogenase 0.0203 0.0667 0.0667
Loa Loa (eye worm) hypothetical protein 0.0203 0.0667 0.0257
Mycobacterium ulcerans D-amino acid oxidase Aao 0.2435 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0203 0.0667 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0203 0.0667 1
Brugia malayi cDNA sequence BC016226 0.0203 0.0667 1
Onchocerca volvulus Putative fad oxidoreductase 0.0203 0.0667 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0203 0.0667 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0203 0.0667 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0203 0.0667 0.0667
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0203 0.0667 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0203 0.0667 1
Leishmania major hypothetical protein, conserved 0.0203 0.0667 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0203 0.0667 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.0667 0.0257
Brugia malayi MH2 domain containing protein 0.0144 0.0421 0.6315
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0203 0.0667 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0203 0.0667 0.5
Schistosoma mansoni fad oxidoreductase 0.0203 0.0667 0.0667
Toxoplasma gondii hypothetical protein 0.0203 0.0667 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0203 0.0667 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0203 0.0667 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0203 0.0667 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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