Detailed information for compound 1343359

Basic information

Technical information
  • TDR Targets ID: 1343359
  • Name: N-(2,6-diethylphenyl)-1,4-bis(phenylsulfonyl) piperazine-2-carboxamide
  • MW: 541.682 | Formula: C27H31N3O5S2
  • H donors: 1 H acceptors: 5 LogP: 4.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cccc(c1NC(=O)C1CN(CCN1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)CC
  • InChi: 1S/C27H31N3O5S2/c1-3-21-12-11-13-22(4-2)26(21)28-27(31)25-20-29(36(32,33)23-14-7-5-8-15-23)18-19-30(25)37(34,35)24-16-9-6-10-17-24/h5-17,25H,3-4,18-20H2,1-2H3,(H,28,31)
  • InChiKey: KSGBJDPBZKJQSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,6-diethylphenyl)-1,4-bis(phenylsulfonyl)-2-piperazinecarboxamide
  • SMR000198684
  • MLS000579401

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
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) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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
Giardia lamblia NADPH oxidoreductase, putative 0.0083 0.5211 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0083 0.5211 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1351 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0083 0.5211 1
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Brugia malayi Muscle positioning protein 4 0.0025 0.0941 0.0407
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0021 0.0635 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1351 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Giardia lamblia NADPH oxidoreductase, putative 0.0083 0.5211 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni hypothetical protein 0.0014 0.0116 0.123
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1351 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0116 0.5
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0021 0.0635 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9722 0.9693
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1351 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Schistosoma mansoni hypothetical protein 0.0025 0.0941 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1351 0.5
Entamoeba histolytica hypothetical protein 0.0021 0.0635 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1351 0.5
Brugia malayi SEA domain containing protein 0.0025 0.0941 0.0407
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1351 0.0453
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.3687 0.6669
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0083 0.5211 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1351 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9722 0.9693
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0116 0.5
Brugia malayi hypothetical protein 0.003 0.1351 0.0841
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.5211 1
Brugia malayi MH2 domain containing protein 0.0144 0.9722 0.9706
Leishmania major hypothetical protein, conserved 0.003 0.1351 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0083 0.5211 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 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) 2.5119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 79.4328 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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