Detailed information for compound 416986

Basic information

Technical information
  • TDR Targets ID: 416986
  • Name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(7-me thoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butan amide
  • MW: 437.574 | Formula: C26H35N3O3
  • H donors: 1 H acceptors: 1 LogP: 3.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C(CCC2)NC(=O)CCCN1CCN(CC1)c1ccccc1OC
  • InChi: 1S/C26H35N3O3/c1-31-21-13-12-20-7-5-8-23(22(20)19-21)27-26(30)11-6-14-28-15-17-29(18-16-28)24-9-3-4-10-25(24)32-2/h3-4,9-10,12-13,19,23H,5-8,11,14-18H2,1-2H3,(H,27,30)
  • InChiKey: DEWYNIPJGKJHFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(7-methoxytetralin-1-yl)butanamide
  • 4-[4-(2-methoxyphenyl)-1-piperazinyl]-N-(7-methoxy-1-tetralinyl)butanamide
  • 4-[4-(2-methoxyphenyl)piperazino]-N-(7-methoxytetralin-1-yl)butyramide
  • 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(7-methoxytetralin-1-yl)butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 7 (5-HT7) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0238 0.4871 0.6637
Toxoplasma gondii hypothetical protein 0.0054 0.0632 1
Schistosoma mansoni DNA polymerase gamma 0.0109 0.1907 0.1219
Schistosoma mansoni biogenic amine (5HT) receptor 0.046 1 1
Mycobacterium ulcerans hypothetical protein 0.0176 0.345 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.0049 0.052 0.5
Schistosoma mansoni hypothetical protein 0.0092 0.1503 0.078
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.071 0.0358
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0238 0.4871 0.6861
Brugia malayi DNA polymerase I family protein 0.0109 0.1907 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0238 0.4871 0.6637
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0047 0.0473 0.0666
Echinococcus multilocularis hypothetical protein 0.0109 0.1907 0.1219
Giardia lamblia Rrm3p helicase 0.0238 0.4871 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0238 0.4871 0.6861
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.71 1
Leishmania major mitochondrial DNA polymerase beta 0.0334 0.71 1
Echinococcus multilocularis serotonin receptor 0.0153 0.2911 0.2308
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0238 0.4871 0.4435
Loa Loa (eye worm) hypothetical protein 0.0109 0.1907 0.3742
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0158 0.3038 0.4279
Mycobacterium tuberculosis Conserved hypothetical protein 0.0176 0.345 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.2911 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0238 0.4871 0.4435
Echinococcus multilocularis serotonin receptor 0.0153 0.2911 0.2308
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0083 0.1307 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0238 0.4871 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0238 0.4871 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.046 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0238 0.4871 0.4514
Loa Loa (eye worm) hypothetical protein 0.0153 0.2911 1
Trypanosoma brucei RNA helicase, putative 0.0092 0.1503 0.2117
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.2911 0.2308
Schistosoma mansoni hypothetical protein 0.0238 0.4871 0.4435
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.2911 0.2308
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0238 0.4871 0.6637
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0334 0.71 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.3038 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.71 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0238 0.4871 0.4514
Echinococcus granulosus DNA polymerase subunit gamma 0.0109 0.1907 0.1219
Entamoeba histolytica hypothetical protein, conserved 0.0238 0.4871 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 129 nM Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells ChEMBL. 15588097
Ki (binding) = 129 nM Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells ChEMBL. 15588097
Ki (binding) = 160 nM Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes ChEMBL. 15588097
Ki (binding) = 160 nM Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes ChEMBL. 15588097

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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