Detailed information for compound 164030

Basic information

Technical information
  • TDR Targets ID: 164030
  • Name: 1-(1,3-benzodioxol-5-yl)-4-[4-[(2-fluoropheny l)methyl]piperazin-1-yl]cyclohexan-1-ol
  • MW: 412.497 | Formula: C24H29FN2O3
  • H donors: 1 H acceptors: 1 LogP: 3.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1CN1CCN(CC1)C1CCC(CC1)(O)c1ccc2c(c1)OCO2
  • InChi: 1S/C24H29FN2O3/c25-21-4-2-1-3-18(21)16-26-11-13-27(14-12-26)20-7-9-24(28,10-8-20)19-5-6-22-23(15-19)30-17-29-22/h1-6,15,20,28H,7-14,16-17H2
  • InChiKey: YGGWQVBXUFRMBK-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(1,3-benzodioxol-5-yl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]cyclohexanol
  • 1-(1,3-benzodioxol-5-yl)-4-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]cyclohexanol
  • 1-(1,3-benzodioxol-5-yl)-4-[4-(2-fluorobenzyl)piperazino]cyclohexanol
  • 1-(1,3-benzodioxol-5-yl)-4-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]-1-cyclohexanol
  • 1-(1,3-benzodioxol-5-yl)-4-[4-(2-fluorobenzyl)piperazin-1-yl]cyclohexan-1-ol

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
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 japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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 mansoni biogenic amine (5HT) 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 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
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 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
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 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
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 436 aa 23.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0127 0.1185 0.0941
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0357 0.4697 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1185 0.2524
Leishmania major hypothetical protein, conserved 0.0127 0.1185 1
Leishmania major hypothetical protein, conserved 0.0127 0.1185 1
Echinococcus multilocularis serotonin receptor 0.015 0.1533 0.0395
Schistosoma mansoni hypothetical protein 0.0357 0.4697 1
Schistosoma mansoni hypothetical protein 0.0127 0.1185 0.0941
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0049 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.1185 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0.1185 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1185 0.2524
Plasmodium vivax hypothetical protein, conserved 0.0357 0.4697 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.1185 1
Echinococcus granulosus SWI:SNF matrix associated 0.0357 0.4697 0.3984
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0357 0.4697 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0357 0.4697 1
Schistosoma mansoni TRABID protein (C64 family) 0.0127 0.1185 0.0941
Onchocerca volvulus 0.0357 0.4697 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 0.4697 0.3984
Schistosoma mansoni fusion 0.0127 0.1185 0.0941
Schistosoma mansoni hypothetical protein 0.0357 0.4697 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0357 0.4697 0.3984
Trypanosoma brucei hypothetical protein, conserved 0.0127 0.1185 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0.1185 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0.1185 1
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1533 0.0395
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0357 0.4697 0.5
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0127 0.1185 0.0941
Brugia malayi brahma associated protein 60 kDa 0.0357 0.4697 1
Chlamydia trachomatis DNA topoisomerase I 0.0357 0.4697 0.5
Brugia malayi brahma associated protein 60 kDa 0.0357 0.4697 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.1185 0.2524
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1533 0.1839
Brugia malayi SWIB/MDM2 domain containing protein 0.0357 0.4697 1
Schistosoma mansoni hypothetical protein 0.0357 0.4697 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0.1185 1
Brugia malayi YY1-associated factor 2 0.0127 0.1185 0.2524
Leishmania major hypothetical protein, conserved 0.0127 0.1185 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0357 0.4697 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0.1185 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 0.4697 0.3984
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0357 0.4697 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1185 0.2524
Trypanosoma brucei hypothetical protein, conserved 0.0127 0.1185 1
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.1185 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 0.4697 0.3984
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0.1185 1
Loa Loa (eye worm) brahma associated protein 0.0357 0.4697 1
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.4697 0.5
Schistosoma mansoni RNA binding protein 0.0127 0.1185 0.0941
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0357 0.4697 0.3984
Loa Loa (eye worm) hypothetical protein 0.0127 0.1185 0.2524
Onchocerca volvulus 0.0127 0.1185 0.0941
Echinococcus multilocularis tumor protein p63 0.0705 1 1
Schistosoma mansoni brg-1 associated factor 0.0357 0.4697 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.1185 0.2524
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0.1185 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1533 0.3264
Onchocerca volvulus 0.0127 0.1185 0.0941
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0.1185 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.1185 0.2524
Leishmania major hypothetical protein, conserved 0.0127 0.1185 1
Chlamydia trachomatis SWIB complex protein 0.0357 0.4697 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.1533 0.3264
Loa Loa (eye worm) hypothetical protein 0.0127 0.1185 0.2524
Loa Loa (eye worm) hypothetical protein 0.0103 0.082 0.1747
Echinococcus multilocularis serotonin receptor 0.015 0.1533 0.0395
Leishmania major hypothetical protein, conserved 0.0127 0.1185 1
Onchocerca volvulus 0.0127 0.1185 0.0941
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0127 0.1185 1
Schistosoma mansoni zinc finger protein 0.0127 0.1185 0.0941
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.1185 0.2524

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe ChEMBL. 12482441
IC50 (binding) = 10 nM Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe ChEMBL. 12482441

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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