Detailed information for compound 1379964

Basic information

Technical information
  • TDR Targets ID: 1379964
  • Name: 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenyle thanone
  • MW: 325.362 | Formula: C18H19N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
  • InChi: 1S/C18H19N3O3/c22-18(14-15-4-2-1-3-5-15)20-12-10-19(11-13-20)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
  • InChiKey: SOKFHYPVABOYOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenyl-ethanone
  • 1-[4-(4-nitrophenyl)-1-piperazinyl]-2-phenylethanone
  • Oprea1_788765
  • ZINC03879260
  • STK087015

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi Muscleblind-like 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
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax SET domain protein, putative 0.0037 0.0334 0.0106
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0312 0.0365
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0037 0.0058
Brugia malayi hypothetical protein 0.002 0.0158 0.0125
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0632 0.644 1
Brugia malayi Muscleblind-like protein 0.018 0.1807 0.2716
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5023 0.4993
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0313 0.0398
Loa Loa (eye worm) hypothetical protein 0.003 0.0269 0.0296
Trypanosoma cruzi N-myristoyl transferase, putative 0.0632 0.644 1
Echinococcus multilocularis muscleblind protein 0.018 0.1807 0.1758
Schistosoma mansoni hypothetical protein 0.0494 0.5023 0.7792
Schistosoma mansoni cpg binding protein 0.0037 0.0333 0.0485
Onchocerca volvulus 0.0287 0.2898 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Brugia malayi CXXC zinc finger family protein 0.0035 0.0312 0.0367
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0644 1
Trichomonas vaginalis helicase, putative 0.0008 0.0037 0.0058
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.008 0.0034
Echinococcus granulosus cpg binding protein 0.0037 0.0333 0.0429
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0334 0.0487
Echinococcus multilocularis muscleblind protein 1 0.018 0.1807 0.1758
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0632 0.644 1
Brugia malayi Pre-SET motif family protein 0.0037 0.0334 0.0401
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0334 0.0487
Giardia lamblia CDC72 0.0632 0.644 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0037 0.0334 0.174
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0632 0.644 0.6419
Brugia malayi N-myristoyltransferase 2 0.0632 0.644 1
Schistosoma mansoni cpg binding protein 0.0035 0.0312 0.0454
Loa Loa (eye worm) hypothetical protein 0.018 0.1807 0.2715
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5023 0.7779
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0632 0.644 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Schistosoma mansoni N-myristoyltransferase 0.0632 0.644 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0097 0.006
Trypanosoma brucei N-myristoyl transferase, putative 0.0632 0.644 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Trypanosoma brucei N-myristoyltransferase 0.0632 0.644 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0059 0.0058
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0334 0.0277
Loa Loa (eye worm) hypothetical protein 0.0037 0.0334 0.0399
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Loa Loa (eye worm) hypothetical protein 0.018 0.1807 0.2715
Leishmania major N-myristoyl transferase, putative 0.0632 0.644 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Echinococcus multilocularis cpg binding protein 0.0037 0.0333 0.0276
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Schistosoma mansoni hypothetical protein 0.0014 0.0097 0.0117
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.0725 0.1096
Onchocerca volvulus 0.0037 0.0334 0.0084
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0632 0.644 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.008 0.0022
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0334 0.0432
Echinococcus granulosus muscleblind protein 0.018 0.1807 0.274
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.2542 0.3871
Trichomonas vaginalis set domain proteins, putative 0.0287 0.2898 0.4501
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0037 0.0058
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Brugia malayi hypothetical protein 0.003 0.0269 0.0299
Schistosoma mansoni cpg binding protein 0.0037 0.0333 0.0485
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Trichomonas vaginalis N-myristoyl transferase, putative 0.0415 0.4216 0.6547
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0334 0.0487
Loa Loa (eye worm) N-myristoyltransferase 2 0.0632 0.644 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0334 0.0277
Brugia malayi Pre-SET motif family protein 0.0252 0.2542 0.3872
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Trypanosoma cruzi N-myristoyl transferase, putative 0.0632 0.644 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0334 0.0487
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0097 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.0058
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.0058
Trichomonas vaginalis N-myristoyl transferase, putative 0.0632 0.644 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 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) 1.4125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) 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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