Detailed information for compound 1365781

Basic information

Technical information
  • TDR Targets ID: 1365781
  • Name: 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine- 4-carboxamide
  • MW: 327.356 | Formula: C13H17N3O5S
  • H donors: 1 H acceptors: 5 LogP: 0.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C
  • InChi: 1S/C13H17N3O5S/c1-9-2-3-11(8-12(9)16(18)19)22(20,21)15-6-4-10(5-7-15)13(14)17/h2-3,8,10H,4-7H2,1H3,(H2,14,17)
  • InChiKey: OPEUGMORTPGRJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methyl-3-nitro-phenyl)sulfonylpiperidine-4-carboxamide
  • 1-(4-methyl-3-nitrophenyl)sulfonyl-4-piperidinecarboxamide
  • 1-(4-methyl-3-nitro-phenyl)sulfonylisonipecotamide
  • ZINC04084697
  • 1-(4-Methyl-3-nitro-benzenesulfonyl)-piperidine-4-carboxylic acid amide
  • BAS 00356521

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1487 1 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0196 0.1134 1
Onchocerca volvulus 0.0196 0.1134 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0196 0.1134 1
Leishmania major UDP-galactopyranose mutase 0.0196 0.1134 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0196 0.1134 1
Brugia malayi Muscleblind-like protein 0.018 0.1029 0.9075
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1487 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1291 0.8657 1
Toxoplasma gondii histone lysine-specific demethylase 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0196 0.1134 1
Plasmodium vivax hypothetical protein, conserved 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0196 0.1134 1
Echinococcus multilocularis 0.0196 0.1134 0.0117
Echinococcus multilocularis protoporphyrinogen oxidase 0.1487 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.1291 0.8657 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1487 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0196 0.1134 0.0138
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1029 0.9075
Loa Loa (eye worm) hypothetical protein 0.018 0.1029 0.9075
Echinococcus granulosus lysine specific histone demethylase 1A 0.0196 0.1134 0.0138
Brugia malayi SWIRM domain containing protein 0.0196 0.1134 1
Brugia malayi hypothetical protein 0.0196 0.1134 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0196 0.1134 0.0117
Brugia malayi amine oxidase, flavin-containing family protein 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.1134 1
Plasmodium vivax hypothetical protein, conserved 0.0196 0.1134 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0196 0.1134 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0196 0.1134 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0196 0.1134 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3294 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) 0.3696 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 (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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