Detailed information for compound 55007

Basic information

Technical information
  • TDR Targets ID: 55007
  • Name: 1'-benzylspiro[3,4-dihydrothiochromene-2,4'-p iperidine] 1-oxide
  • MW: 325.468 | Formula: C20H23NOS
  • H donors: 0 H acceptors: 1 LogP: 4.17 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+]1c2ccccc2CCC21CCN(CC2)Cc1ccccc1
  • InChi: 1S/C20H23NOS/c22-23-19-9-5-4-8-18(19)10-11-20(23)12-14-21(15-13-20)16-17-6-2-1-3-7-17/h1-9H,10-16H2
  • InChiKey: QZTBMIWQKQVGNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1'-benzylspiro[3,4-dihydro-1-benzothiopyran-2,4'-piperidine] 1-oxide
  • 1'-(phenylmethyl)spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1-oxide
  • 1'-(benzyl)spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1-oxide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 3 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Rattus norvegicus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled References
Rattus norvegicus Muscarinic acetylcholine receptor M2 Starlite/ChEMBL References
Rattus norvegicus Opioid receptor Starlite/ChEMBL References
Rattus norvegicus Alpha-1b adrenergic receptor Starlite/ChEMBL References
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 399 aa 20.8 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 484 aa 24.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Opioid receptor   372 aa 353 aa 29.2 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 418 aa 30.4 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Onchocerca volvulus Opioid receptor   372 aa 316 aa 26.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Opioid receptor   372 aa 320 aa 25.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
Loa Loa (eye worm) neuropeptide F receptor Opioid receptor   372 aa 317 aa 23.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Brugia malayi GnHR receptor homolog Opioid receptor   372 aa 313 aa 18.5 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Brugia malayi ORL1-like opioid receptor Opioid receptor   372 aa 300 aa 24.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Opioid receptor   372 aa 331 aa 21.4 %
Echinococcus multilocularis allatostatin A receptor Opioid receptor   372 aa 302 aa 28.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Opioid receptor   372 aa 315 aa 28.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Schistosoma japonicum FMRFamide receptor, putative Alpha-1a adrenergic receptor   466 aa 374 aa 19.5 %
Onchocerca volvulus Opioid receptor   372 aa 349 aa 22.1 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.3 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus granulosus tm gpcr rhodopsin Opioid receptor   372 aa 334 aa 22.5 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus multilocularis neuropeptide Y receptor Alpha-1a adrenergic receptor   466 aa 419 aa 19.6 %
Onchocerca volvulus Alpha-1b adrenergic receptor   515 aa 429 aa 20.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 386 aa 31.6 %
Echinococcus granulosus allatostatin A receptor Opioid receptor   372 aa 302 aa 27.8 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 398 aa 21.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Onchocerca volvulus Opioid receptor   372 aa 353 aa 21.0 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Opioid receptor   372 aa 366 aa 22.7 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 443 aa 31.2 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Onchocerca volvulus Opioid receptor   372 aa 344 aa 22.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hypothetical protein 0.0859 0.5912 0.5912
Trypanosoma brucei C-8 sterol isomerase, putative 0.0662 0.4425 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0662 0.4425 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0662 0.4425 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0395 0.2413 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.1401 1 1
Loa Loa (eye worm) hypothetical protein 0.0526 0.3397 0.6867
Schistosoma mansoni amine GPCR 0.0226 0.1133 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0662 0.4425 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1401 1 1
Loa Loa (eye worm) hypothetical protein 0.0662 0.4425 1
Echinococcus multilocularis thymidine phosphorylase 0.1401 1 1
Loa Loa (eye worm) hypothetical protein 0.0526 0.3397 0.6867
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.5717 0.5717

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM Compound was tested for its binding affinity towards sigma 1 receptor using [3H]-(+)-pentazocine from guinea pig brain ChEMBL. 9572880
Ki (binding) = 25 nM Compound was tested for its binding affinity towards sigma 1 receptor using [3H]-(+)-pentazocine from guinea pig brain ChEMBL. 9572880
Ki (binding) = 1700 nM Binding affinity towards sigma 2 receptor using [3H]-DTG in the presence of 200 nM (+)-NANM from guinea pig brain ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]-ketanserin from guinea pig frontal cortex ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]-spiperone from rat striatum ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]-prazosin from rat submaxillary gland ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Alpha-1B adrenergic receptor using [3H]-prazosin from rat liver ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]-NMS from rat heart ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M3 using [3H]-NMS from rat submaxillary gland ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Opioid receptors using [3H]-naloxone from rat whole brain ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards PCP receptor using [3H]-(+)-NANM in the presence of 5 microM haloperidol from rat brain ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]-ketanserin from guinea pig frontal cortex ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]-spiperone from rat striatum ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]-prazosin from rat submaxillary gland ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Alpha-1B adrenergic receptor using [3H]-prazosin from rat liver ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]-NMS from rat heart ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M3 using [3H]-NMS from rat submaxillary gland ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards Opioid receptors using [3H]-naloxone from rat whole brain ChEMBL. 9572880
Ki (binding) > 10000 nM Compound was tested for its binding affinity towards PCP receptor using [3H]-(+)-NANM in the presence of 5 microM haloperidol from rat brain ChEMBL. 9572880
Selectivity (binding) = 68 Selectivity for sigma 2 receptor and sigma 1 receptor from guinea pig brain was evaluated ChEMBL. 9572880
Selectivity (binding) = 68 Selectivity for sigma 2 receptor and sigma 1 receptor from guinea pig brain was evaluated ChEMBL. 9572880

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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