Detailed information for compound 1305364

Basic information

Technical information
  • TDR Targets ID: 1305364
  • Name: 1-(5-nitrothiophen-2-yl)-4-(phenylmethyl)pipe razine
  • MW: 303.379 | Formula: C15H17N3O2S
  • H donors: 0 H acceptors: 2 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(s1)N1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C15H17N3O2S/c19-18(20)15-7-6-14(21-15)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2
  • InChiKey: IAMUKIRZCDUAEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(5-nitro-2-thienyl)-4-(phenylmethyl)piperazine
  • 1-(benzyl)-4-(5-nitro-2-thienyl)piperazine
  • EU-0032776

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis 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
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.018 0.179 0.1767
Echinococcus multilocularis tar DNA binding protein 0.031 0.3174 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.015 0.5178
Brugia malayi RNA binding protein 0.031 0.3174 0.3155
Loa Loa (eye worm) RNA binding protein 0.031 0.3174 0.3155
Brugia malayi MH2 domain containing protein 0.0033 0.0223 0.0196
Brugia malayi MH1 domain containing protein 0.0018 0.0065 0.0038
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.0289 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.1795 1
Loa Loa (eye worm) Smad1 0.0033 0.0223 0.0196
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0223 0.0196
Schistosoma mansoni smad1 5 8 and 0.0033 0.0223 0.0289
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0951 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0488 0.5066 0.5052
Brugia malayi MH1 domain containing protein 0.0033 0.0223 0.0196
Schistosoma mansoni hypothetical protein 0.065 0.6795 1
Schistosoma mansoni tar DNA-binding protein 0.031 0.3174 0.4649
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0301 0.3075 0.9685
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.031 0.3174 0.3155
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0301 0.3075 0.3056
Echinococcus granulosus muscleblind protein 0.018 0.179 0.5602
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0301 0.3075 0.9685
Schistosoma mansoni hypothetical protein 0.0301 0.3075 0.4503
Schistosoma mansoni smad1 5 8 and 0.0033 0.0223 0.0289
Leishmania major hypothetical protein, conserved 0.0026 0.015 0.5178
Brugia malayi MH2 domain containing protein 0.0033 0.0223 0.0196
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.015 0.5178
Trichomonas vaginalis rotamase, putative 0.004 0.0299 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0223 0.0622
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0299 1
Schistosoma mansoni hypothetical protein 0.0301 0.3075 0.4503
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.0299 0.0272
Brugia malayi MH1 domain containing protein 0.0018 0.0065 0.0038
Echinococcus multilocularis smad 0.0033 0.0223 0.0622
Brugia malayi TAR-binding protein 0.031 0.3174 0.3155
Loa Loa (eye worm) TAR-binding protein 0.031 0.3174 0.3155
Loa Loa (eye worm) latrophilin receptor protein 2 0.0301 0.3075 0.3056
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0223 0.0289
Loa Loa (eye worm) hypothetical protein 0.0018 0.0065 0.0038
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0289 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0301 0.3075 0.9685
Schistosoma mansoni hypothetical protein 0.0301 0.3075 0.4503
Schistosoma mansoni hypothetical protein 0.0301 0.3075 0.4503
Schistosoma mansoni tar DNA-binding protein 0.031 0.3174 0.4649
Schistosoma mansoni tar DNA-binding protein 0.031 0.3174 0.4649
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0223 0.0622
Brugia malayi MH2 domain containing protein 0.0488 0.5066 0.5052
Brugia malayi RNA recognition motif domain containing protein 0.031 0.3174 0.3155
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.0289 1
Loa Loa (eye worm) hypothetical protein 0.0951 1 1
Echinococcus granulosus expressed protein 0.004 0.0299 0.0862
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0289 1
Echinococcus granulosus smad 0.0033 0.0223 0.0622
Loa Loa (eye worm) hypothetical protein 0.065 0.6795 0.6786
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.015 0.5
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.0299 0.0272
Brugia malayi hypothetical protein 0.0026 0.015 0.0122
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0223 0.0622
Brugia malayi Muscleblind-like protein 0.018 0.179 0.1767
Echinococcus multilocularis expressed protein 0.004 0.0299 0.0862
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0301 0.3075 0.9685
Brugia malayi hypothetical protein 0.0017 0.005 0.0023
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.015 0.5178
Brugia malayi Calcitonin receptor-like protein seb-1 0.0951 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.0289 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.1795 0.1773
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0289 0.5
Echinococcus granulosus tar DNA binding protein 0.031 0.3174 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.3075 0.3056
Brugia malayi N-terminal motif family protein 0.0181 0.1795 0.1773
Echinococcus granulosus Smad4 0.0033 0.0223 0.0622
Schistosoma mansoni tar DNA-binding protein 0.031 0.3174 0.4649
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.015 0.5
Brugia malayi Smad1 0.0033 0.0223 0.0196
Brugia malayi Latrophilin receptor protein 2 0.0301 0.3075 0.3056
Loa Loa (eye worm) nuclear factor I 0.0018 0.0065 0.0038
Loa Loa (eye worm) MH2 domain-containing protein 0.0488 0.5066 0.5052
Schistosoma mansoni rotamase 0.004 0.0299 0.0401
Brugia malayi MH1 domain containing protein 0.0033 0.0223 0.0196
Schistosoma mansoni smad 0.0033 0.0223 0.0289
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0223 0.0196
Schistosoma mansoni smad1 5 8 and 0.0033 0.0223 0.0289
Loa Loa (eye worm) hypothetical protein 0.018 0.179 0.1767
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0223 0.0622
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.015 0.5178
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.015 0.5
Schistosoma mansoni Smad4 0.0033 0.0223 0.0289
Echinococcus multilocularis muscleblind protein 1 0.018 0.179 0.5602
Echinococcus granulosus GPCR family 2 0.0301 0.3075 0.9685
Echinococcus multilocularis Smad4 0.0033 0.0223 0.0622
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0012 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0301 0.3075 0.9685
Loa Loa (eye worm) hypothetical protein 0.0026 0.015 0.0122
Schistosoma mansoni tar DNA-binding protein 0.031 0.3174 0.4649
Brugia malayi latrophilin 2 splice variant baaae 0.065 0.6795 0.6786
Echinococcus multilocularis muscleblind protein 0.018 0.179 0.5602

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 2.5119 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 to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 32.6294 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (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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