Detailed information for compound 219620

Basic information

Technical information
  • TDR Targets ID: 219620
  • Name: (E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl ]methyl]phenyl]methyl]-3-phenylprop-2-enamide
  • MW: 441.565 | Formula: C28H31N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)Cc1ccccc1CNC(=O)/C=C/c1ccccc1
  • InChi: 1S/C28H31N3O2/c1-33-27-14-8-7-13-26(27)31-19-17-30(18-20-31)22-25-12-6-5-11-24(25)21-29-28(32)16-15-23-9-3-2-4-10-23/h2-16H,17-22H2,1H3,(H,29,32)/b16-15+
  • InChiKey: OUXSXBHPMQCPQT-FOCLMDBBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-3-phenyl-prop-2-enamide
  • (E)-N-[[2-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]phenyl]methyl]-3-phenyl-2-propenamide
  • (E)-N-[2-[[4-(2-methoxyphenyl)piperazino]methyl]benzyl]-3-phenyl-acrylamide
  • (E)-N-[[2-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]phenyl]methyl]-3-phenylprop-2-enamide
  • (E)-N-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzyl]-3-phenyl-acrylamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0029 0.3397 0.3397
Loa Loa (eye worm) hypothetical protein 0.0017 0.0375 0.0375
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0375 0.0375
Echinococcus multilocularis musashi 0.003 0.3537 1
Echinococcus granulosus lamin 0.003 0.3537 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0382 0.0382
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0382 0.0023
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0382 0.0023
Echinococcus granulosus lamin dm0 0.003 0.3537 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.3537 0.3537
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 1 1
Echinococcus granulosus intermediate filament protein 0.003 0.3537 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.5545 0.5545
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0375 0.0375
Schistosoma mansoni hypothetical protein 0.0037 0.5545 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0382 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0382 0.5
Schistosoma mansoni lamin 0.003 0.3537 0.6116
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0382 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3537 0.3537
Echinococcus multilocularis lamin 0.003 0.3537 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0382 0.0023
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0382 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.5545 0.5545
Onchocerca volvulus 0.003 0.3537 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0382 0.5
Schistosoma mansoni intermediate filament proteins 0.003 0.3537 0.6116
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0382 0.0023
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0382 0.5
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0382 0.0382
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0382 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0382 0.0023
Brugia malayi intermediate filament protein 0.003 0.3537 0.3537
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0382 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0382 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0375 0.0375
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.3537 0.3537
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0382 0.0023
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.3537 0.3537
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0382 0.0382
Echinococcus multilocularis lamin dm0 0.003 0.3537 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0382 0.0014
Loa Loa (eye worm) hypothetical protein 0.0055 1 1
Onchocerca volvulus 0.003 0.3537 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0382 0.5
Schistosoma mansoni lamin 0.003 0.3537 0.6116
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 18 nM Binding affinity for human dopamine receptor D2 by displacing [125I]-iodosulpiride expressed in CHO cells ChEMBL. 12930150
Ki (binding) = 18 nM Binding affinity for human dopamine receptor D2 by displacing [125I]-iodosulpiride expressed in CHO cells ChEMBL. 12930150
Ki (binding) = 325 nM Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells ChEMBL. 12930150
Ki (binding) = 325 nM Binding affinity for human dopamine receptor D3 by displacing [125I]-iodosulpiride expressed in CHO cells ChEMBL. 12930150
Ratio (binding) = 0.06 Ratio of binding affinities towards human Dopamine receptor D2 and Dopamine receptor D3 receptors was determined ChEMBL. 12930150

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.

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