Detailed information for compound 1363438

Basic information

Technical information
  • TDR Targets ID: 1363438
  • Name: N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-thiophe n-2-ylsulfonylpiperidine-4-carboxamide
  • MW: 462.629 | Formula: C22H30N4O3S2
  • H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cccs1)NCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C22H30N4O3S2/c27-22(19-8-11-26(12-9-19)31(28,29)21-7-4-18-30-21)23-10-13-24-14-16-25(17-15-24)20-5-2-1-3-6-20/h1-7,18-19H,8-17H2,(H,23,27)
  • InChiKey: CVPKQOWTVPXJQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide
  • N-[2-(4-phenyl-1-piperazinyl)ethyl]-1-(2-thienylsulfonyl)-4-piperidinecarboxamide
  • N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-(2-thienylsulfonyl)isonipecotamide
  • N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide
  • N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
  • MLS000090538
  • EU-0090272
  • SMR000025142

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens dopamine receptor D3 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0383 0.0383
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0179 0.1845 0.1845
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0238 0.2583 0.692
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0383 0.0383
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.5
Loa Loa (eye worm) glutaminase 2 0.033 0.3732 1
Schistosoma mansoni hypothetical protein 0.0035 0.0053 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0383 0.0383
Brugia malayi glutaminase DH11.1 0.033 0.3732 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.3177 0.8513
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0053 0.0053
Schistosoma mansoni glutaminase 0.033 0.3732 0.3732
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0244 0.2665 0.7142
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0383 0.1025
Schistosoma mansoni hypothetical protein 0.0058 0.0346 0.0346
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3177 0.3177
Loa Loa (eye worm) hypothetical protein 0.0066 0.0441 0.118
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1394 0.1394
Mycobacterium ulcerans glutaminase 0.033 0.3732 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0346 0.0346
Schistosoma mansoni hypothetical protein 0.0066 0.0441 0.0441
Brugia malayi Calcitonin receptor-like protein seb-1 0.0096 0.082 0.2197
Echinococcus granulosus tar DNA binding protein 0.0061 0.0383 0.0383
Brugia malayi hypothetical protein 0.0286 0.3177 0.8513
Loa Loa (eye worm) glutaminase 0.033 0.3732 1
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.1394 0.1394
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0383 0.1025
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.2583 0.692
Brugia malayi TAR-binding protein 0.0061 0.0383 0.1025
Loa Loa (eye worm) hypothetical protein 0.0244 0.2665 0.7142
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0346 0.0927
Schistosoma mansoni lipoxygenase 0.01 0.0861 0.0861
Brugia malayi hypothetical protein 0.0035 0.0053 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0383 0.0383
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0383 0.1025
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0053 0.0053
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0053 0.0053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0096 0.082 0.2197
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1394 0.1394
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0441 0.118
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0383 0.0383
Brugia malayi RNA binding protein 0.0061 0.0383 0.1025
Loa Loa (eye worm) RNA binding protein 0.0061 0.0383 0.1025
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0179 0.1845 0.1845
Trichomonas vaginalis glutaminase, putative 0.033 0.3732 0.5
Onchocerca volvulus 0.0058 0.0346 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0383 0.0383
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3177 0.3177

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of D3 Dopamine Receptor Agonist: D3 Dopamine Receptor B-arrestin Agonist Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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