Detailed information for compound 89680

Basic information

Technical information
  • TDR Targets ID: 89680
  • Name: piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl )piperazin-1-yl]methyl]phenyl]methanethione
  • MW: 437.641 | Formula: C26H35N3OS
  • H donors: 0 H acceptors: 0 LogP: 5.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccccc1N1CCN(CC1)Cc1cccc(c1)C(=S)N1CCCCC1)C
  • InChi: 1S/C26H35N3OS/c1-21(2)30-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(31)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
  • InChiKey: CFUYCRNXBBKXTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[[4-(2-isopropoxyphenyl)piperazin-1-yl]methyl]phenyl]-(1-piperidyl)methanethione
  • [3-[[4-(2-isopropoxyphenyl)-1-piperazinyl]methyl]phenyl]-(1-piperidyl)methanethione
  • [3-[[4-(2-isopropoxyphenyl)piperazino]methyl]phenyl]-piperidino-methanethione
  • [3-[[4-(2-isopropoxyphenyl)piperazin-1-yl]methyl]phenyl]-piperidino-methanethione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein 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 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
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 mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
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 433 aa 22.4 %
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 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
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 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1319 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.01 0.4894 0.4894
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.01 0.4894 0.4894
Giardia lamblia Kinase, CMGC MAPK 0.01 0.4894 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.704 0.704
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1319 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.01 0.4894 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.704 0.704
Trichomonas vaginalis CMGC family protein kinase 0.01 0.4894 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.704 0.704
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.01 0.4894 0.5
Echinococcus multilocularis serotonin receptor 0.0159 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1319 0.5
Brugia malayi RNA binding protein 0.0125 0.704 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.704 0.704
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.01 0.4894 1
Loa Loa (eye worm) TAR-binding protein 0.0125 0.704 0.704
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1319 0.1319
Loa Loa (eye worm) RNA binding protein 0.0125 0.704 0.704
Echinococcus granulosus tar DNA binding protein 0.0125 0.704 0.704
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.01 0.4894 0.5
Schistosoma mansoni serine/threonine protein kinase 0.01 0.4894 0.4894
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.01 0.4894 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.01 0.4894 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1319 0.1319
Brugia malayi TAR-binding protein 0.0125 0.704 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.01 0.4894 1
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.704 0.704
Trichomonas vaginalis CMGC family protein kinase 0.01 0.4894 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.01 0.4894 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.01 0.4894 0.4894
Trypanosoma brucei protein kinase, putative 0.01 0.4894 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1319 0.1319
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1319 0.1319
Trichomonas vaginalis CMGC family protein kinase 0.01 0.4894 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1319 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 0.704 0.704
Brugia malayi MAP kinase sur-1 0.01 0.4894 0.6952
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.704 1
Echinococcus multilocularis serotonin receptor 0.0159 1 1
Echinococcus granulosus mitogen activated protein kinase 0.01 0.4894 0.4894
Schistosoma mansoni biogenic amine (5HT) receptor 0.0159 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.704 0.704
Echinococcus granulosus mitogen activated protein kinase 3 0.01 0.4894 0.4894
Trichomonas vaginalis CMGC family protein kinase 0.01 0.4894 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -71.6 % compound was tested for antipsychotic activity by conditioned avoidance response(CAR) assay in rats with a pretreatment period of 30 min upon intra peritorial administration at a concentration of 5 mg/kg. ChEMBL. 9622541
Ki (binding) = 1.1 nM Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex ChEMBL. 9622541
Ki (binding) = 1.1 nM Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex ChEMBL. 9622541
Ki (binding) = 2.3 nM Binding affinity against Alpha-1 adrenergic receptor from rat cerebral cortex ChEMBL. 9622541
Ki (binding) = 2.3 nM Binding affinity against Alpha-1 adrenergic receptor from rat cerebral cortex ChEMBL. 9622541
Ki (binding) = 20 nM Binding affinity against Dopamine receptor D2 from rat striatum ChEMBL. 9622541
Ki (binding) = 20 nM Binding affinity against Dopamine receptor D2 from rat striatum ChEMBL. 9622541

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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