Detailed information for compound 34682

Basic information

Technical information
  • TDR Targets ID: 34682
  • Name: 1-(1-benzofuran-7-yl)-4-propylpiperazine
  • MW: 244.332 | Formula: C15H20N2O
  • H donors: 0 H acceptors: 0 LogP: 3.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCN(CC1)c1cccc2c1occ2
  • InChi: 1S/C15H20N2O/c1-2-7-16-8-10-17(11-9-16)14-5-3-4-13-6-12-18-15(13)14/h3-6,12H,2,7-11H2,1H3
  • InChiKey: JSKHWHIBSRDAQC-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(benzofuran-7-yl)-4-propyl-piperazine
  • 1-(7-benzofuranyl)-4-propylpiperazine
  • 1-(1-benzofuran-7-yl)-4-propyl-piperazine

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
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
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
Schistosoma japonicum expressed protein 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 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
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 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
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 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
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 23.4 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi Carboxypeptidase-like protein 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0938 0.1161
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0156 0.1949 0.1329
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.1739 0.2153
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0095 0.0716 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0552 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0095 0.0716 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Trypanosoma brucei Carboxypeptidase-like protein 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0095 0.0716 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0552 1 1
Loa Loa (eye worm) hypothetical protein 0.0457 0.8076 1
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Onchocerca volvulus 0.0552 1 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0095 0.0716 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1834 0.1205
Loa Loa (eye worm) zinc carboxypeptidase 0.0095 0.0716 0.0886
Loa Loa (eye worm) hypothetical protein 0.0159 0.2026 0.2509
Echinococcus multilocularis serotonin receptor 0.015 0.1834 0.1205
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0095 0.0716 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0095 0.0716 0.5
Onchocerca volvulus 0.0552 1 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0095 0.0716 0.0886
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Onchocerca volvulus 0.0552 1 1
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Brugia malayi Carboxypeptidase A2 precursor 0.0095 0.0716 1
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.1834 0.2271
Toxoplasma gondii flagellar/basal body protein 0.0095 0.0716 0.5
Loa Loa (eye worm) zinc carboxypeptidase 0.0095 0.0716 0.0886
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Loa Loa (eye worm) hypothetical protein 0.015 0.1834 0.2271
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0552 1 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0095 0.0716 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Toxoplasma gondii zinc carboxypeptidase, putative 0.0095 0.0716 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1834 0.1205
Echinococcus multilocularis serotonin receptor 0.015 0.1834 0.1205
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0095 0.0716 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0095 0.0716 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0102 0.0861 0.0156
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0095 0.0716 0.5
Plasmodium vivax hypothetical protein, conserved 0.0095 0.0716 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0095 0.0716 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0095 0.0716 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0095 0.0716 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0095 0.0716 0.0886
Loa Loa (eye worm) hypothetical protein 0.0095 0.0716 0.0886
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0095 0.0716 0.5
Onchocerca volvulus 0.0552 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.54 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799
Ki (ADMET) = 16.2 Local inhibition constant of the compound was determined ChEMBL. 8410989
Ki (binding) = 29 nM Displacement of radioligand [3H]-2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate ChEMBL. 8410989
Ki (binding) = 29 nM Binding affinity to displace [3H]-2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates ChEMBL. 8064803
Ki (binding) = 29 nM Displacement of radioligand [3H]-2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate ChEMBL. 8410989
Ki (binding) = 29 nM Binding affinity to displace [3H]-2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates ChEMBL. 8064803
Log Ki (binding) = 7.54 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799
pKA (ADMET) = 7.84 Ionization of the compound at 37 degree C ChEMBL. 8410989

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

3 literature references were collected for this gene.

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