Detailed information for compound 1482983

Basic information

Technical information
  • TDR Targets ID: 1482983
  • Name: 4-methylsulfonyl-N-phenylpiperazine-1-carboxa mide
  • MW: 283.347 | Formula: C12H17N3O3S
  • H donors: 1 H acceptors: 3 LogP: 0.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccccc1
  • InChi: 1S/C12H17N3O3S/c1-19(17,18)15-9-7-14(8-10-15)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)
  • InChiKey: NCKXLZQKJBRWAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methylsulfonyl-N-phenyl-piperazine-1-carboxamide
  • 4-methylsulfonyl-N-phenyl-1-piperazinecarboxamide
  • 4-mesyl-N-phenyl-piperazine-1-carboxamide
  • SMR000301316
  • IVK/0015117
  • 4-(methylsulfonyl)-N-phenyl-1-piperazinecarboxamide
  • MLS000663285

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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) MH2 domain-containing protein 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) transcription factor SMAD2 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
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0047 0.2105 0.207
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0053 0.2572 0.2572
Loa Loa (eye worm) phosphatidylinositol 3 0.0033 0.1001 0.1001
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0053 0.2572 0.2944
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0079 0.4701 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.3106 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2643 0.4171
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Giardia lamblia GTOR 0.0099 0.6337 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0053 0.2572 0.4058
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0053 0.2572 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1001 0.1579
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0053 0.2572 0.4058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.3106 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.5163 0.8147
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.3106 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2643 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0053 0.2572 0.1746
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.3694 0.5829
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.4694 0.7408
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.4694 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0462 0.0729
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.4694 0.7408
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0099 0.6337 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0079 0.4701 0.6934
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2643 0.4171
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2637 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1001 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.6337 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0053 0.2572 0.6009
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0053 0.2572 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2637 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.6337 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Toxoplasma gondii target of rapamycin (TOR), putative 0.0074 0.428 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.3058 0.4826
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0099 0.6337 0.593
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0099 0.6337 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0079 0.4701 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.4694 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2643 0.4171
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0053 0.2572 0.1746
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.428 0.6753
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0053 0.2572 0.2572
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.4694 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.3058 0.4826
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0099 0.6337 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.2637 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.352 0.5555
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0053 0.2572 0.2944
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1001 0.1579
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0041 0.1643 0.1204
Loa Loa (eye worm) phosphatidylinositol 3 0.0099 0.6337 0.6337
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0099 0.6337 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1001 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.1001 0.1579

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 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) 3.9811 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

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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