Detailed information for compound 281848

Basic information

Technical information
  • TDR Targets ID: 281848
  • Name: 1-benzyl-4-[(3-methoxyphenyl)methyl]piperazin e
  • MW: 296.407 | Formula: C19H24N2O
  • H donors: 0 H acceptors: 0 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C19H24N2O/c1-22-19-9-5-8-18(14-19)16-21-12-10-20(11-13-21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
  • InChiKey: PZWUXLYHUYYZIA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-methoxyphenyl)methyl]-4-(phenylmethyl)piperazine
  • 1-benzyl-4-m-anisyl-piperazine
  • 1-(benzyl)-4-(3-methoxybenzyl)piperazine
  • Oprea1_427346
  • STK119012
  • 1-Benzyl-4-(3-methoxy-benzyl)-piperazine
  • BAS 04057505

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni biogenic amine (5HT) receptor 0.0132 0.1403 0.0963
Brugia malayi Animal haem peroxidase family protein 0.0163 0.1927 0.2433
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Schistosoma mansoni serine-rich repeat protein 0.0084 0.058 0.0096
Echinococcus granulosus voltage dependent calcium channel subunit 0.0358 0.5265 0.5265
Echinococcus multilocularis peroxidasin 0.0163 0.1927 0.1927
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0308 0.4419 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Plasmodium vivax telomerase reverse transcriptase, putative 0.0084 0.0583 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0084 0.0583 0.5
Brugia malayi Animal haem peroxidase family protein 0.0163 0.1927 0.2433
Loa Loa (eye worm) hypothetical protein 0.0132 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0054 0.0074 0.0074
Schistosoma mansoni amine GPCR 0.0343 0.5013 0.4757
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.6756 1
Echinococcus multilocularis serotonin receptor 0.0132 0.1403 0.1403
Brugia malayi Animal haem peroxidase family protein 0.0163 0.1927 0.2433
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0163 0.1926 0.1926
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Brugia malayi Animal haem peroxidase family protein 0.0163 0.1927 0.2433
Loa Loa (eye worm) hypothetical protein 0.0132 0.1403 0.1403
Brugia malayi Peroxidasin 0.0163 0.1927 0.2433
Schistosoma mansoni calcium-activated potassium channel 0.0634 1 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0358 0.5265 0.5265
Echinococcus granulosus peroxidasin 0.0163 0.1927 0.1927
Loa Loa (eye worm) blistered cuticle protein 3 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Echinococcus granulosus voltage dependent calcium channel subunit 0.0163 0.1926 0.1926
Loa Loa (eye worm) hypothetical protein 0.0072 0.0374 0.0374
Brugia malayi Telomerase reverse transcriptase 0.0224 0.2977 0.4079
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0445 0.6756 0.6756
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Brugia malayi Animal haem peroxidase family protein 0.0163 0.1927 0.2433
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Echinococcus multilocularis serotonin receptor 0.0132 0.1403 0.1403
Loa Loa (eye worm) animal heme peroxidase 0.0163 0.1927 0.1927
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.1813 0.1393
Loa Loa (eye worm) hypothetical protein 0.0227 0.3033 0.3033
Loa Loa (eye worm) animal heme peroxidase 0.0163 0.1927 0.1927
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.6756 1
Loa Loa (eye worm) animal heme peroxidase 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0261 0.3607 0.3607
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.6756 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.4117 0.4117
Schistosoma mansoni peroxidasin 0.0163 0.1927 0.1513
Loa Loa (eye worm) hypothetical protein 0.0634 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.6756 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0132 0.1403 0.1403
Giardia lamblia Telomerase catalytic subunit 0.0084 0.0583 0.5
Schistosoma mansoni hypothetical protein 0.0634 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Echinococcus multilocularis small conductance calcium activated potassium 0.0634 1 1
Brugia malayi hypothetical protein 0.0163 0.1927 0.2433
Schistosoma mansoni hypothetical protein 0.0084 0.058 0.0096
Loa Loa (eye worm) hypothetical protein 0.0163 0.1927 0.1927
Toxoplasma gondii RNA-directed DNA polymerase 0.0084 0.0583 0.5
Brugia malayi Blistered cuticle protein 3 0.0163 0.1927 0.2433
Loa Loa (eye worm) animal heme peroxidase 0.0163 0.1927 0.1927
Schistosoma mansoni calcium-activated potassium channel 0.0551 0.8583 0.851
Schistosoma mansoni peroxidasin 0.0163 0.1927 0.1513

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) = 17 mg kg-1 Anticocaine activity was assessed through attenuation of convulsions caused by the intraperitoneal administration of cocaine 60 mg/kg in mice ChEMBL. 12639573
AD50 (functional) = 17 mg kg-1 Anticocaine activity was assessed through attenuation of convulsions caused by the intraperitoneal administration of cocaine 60 mg/kg in mice ChEMBL. 12639573
Ki (binding) = 0.39 nM Binding affinity towards Sigma-1 receptor ChEMBL. 12639573
Ki (binding) = 0.39 nM Binding affinity towards Sigma-1 receptor ChEMBL. 12639573
Ki (binding) = 107.8 nM Binding affinity towards Sigma-2 receptor ChEMBL. 12639573

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.