Detailed information for compound 1036534

Basic information

Technical information
  • TDR Targets ID: 1036534
  • Name: 1-(cyclopropylmethyl)-4-[(2,3,4,5,6-pentafluo rophenoxy)methyl]piperidine hydrochloride
  • MW: 371.773 | Formula: C16H19ClF5NO
  • H donors: 0 H acceptors: 0 LogP: 4.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1c(OCC2CCN(CC2)CC2CC2)c(F)c(c(c1F)F)F.Cl
  • InChi: 1S/C16H18F5NO.ClH/c17-11-12(18)14(20)16(15(21)13(11)19)23-8-10-3-5-22(6-4-10)7-9-1-2-9;/h9-10H,1-8H2;1H
  • InChiKey: FWYDFWDNCYQWAB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2A References
Mus musculus dopamine receptor D2 Starlite/ChEMBL References
Mus musculus sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2C References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani 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_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase 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
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-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
Brugia malayi ERG2 and Sigma1 receptor like 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
Trypanosoma brucei gambiense 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
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0697 0.392 1
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0342 0.0885 0.0885
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.1761 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.1761 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0709 0.403 0.403
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0342 0.0885 0.0885
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Echinococcus granulosus hypothetical protein 0.0845 0.519 0.519
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0709 0.403 0.403
Loa Loa (eye worm) peptidase family M13 containing protein 0.1039 0.6855 0.6855
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0342 0.0885 0.0885
Schistosoma mansoni neprilysin-2 (M13 family) 0.0709 0.403 0.403
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.5092 0.5092
Brugia malayi peptidase family M13 containing protein 0.0342 0.0885 0.0885
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Toxoplasma gondii peptidase family M13 protein 0.1406 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Loa Loa (eye worm) hypothetical protein 0.1406 1 1
Loa Loa (eye worm) hypothetical protein 0.1039 0.6855 0.6855
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Schistosoma mansoni endothelin-converting enzyme-related 0.0342 0.0885 0.0885
Echinococcus multilocularis endothelin converting enzyme 1 0.1406 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0367 0.1095 0.1095
Loa Loa (eye worm) peptidase family M13 containing protein 0.1039 0.6855 0.6855
Treponema pallidum sodium- and chloride- dependent transporter 0.0239 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.1761 0.1761
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1406 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1039 0.6855 0.6855
Echinococcus granulosus endothelin converting enzyme 1 0.1406 1 1
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0709 0.403 0.403
Mycobacterium ulcerans zinc metalloprotease 0.1406 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0697 0.392 0.392
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0709 0.403 0.403
Mycobacterium leprae probable zinc metalloprotease 0.1406 1 0.5
Loa Loa (eye worm) zinc metallopeptidase 4 0.0342 0.0885 0.0885
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Loa Loa (eye worm) hypothetical protein 0.1406 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0342 0.0885 0.0885
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1406 1 1
Brugia malayi Serotonin receptor 0.0567 0.281 0.281
Loa Loa (eye worm) hypothetical protein 0.1039 0.6855 0.6855
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.1761 0.5
Loa Loa (eye worm) hypothetical protein 0.1406 1 1
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0342 0.0885 0.0885
Schistosoma mansoni neprilysin 0.0367 0.1095 0.1095
Loa Loa (eye worm) hypothetical protein 0.0445 0.1761 0.1761
Loa Loa (eye worm) hypothetical protein 0.1064 0.7065 0.7065
Schistosoma mansoni hypothetical protein 0.0367 0.1095 0.1095
Loa Loa (eye worm) hypothetical protein 0.1039 0.6855 0.6855
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1406 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 26.2 mg kg-1 Oral potency tested by using anti-mescaline test ChEMBL. 1360026
IC50 (binding) = 5684 nM In vitro binding affinity towards dopamine receptor D2 ChEMBL. 1360026
Ki (binding) = 10 nM In vitro binding affinity for the mouse sigma opioid receptor ChEMBL. 1360026
Ki (binding) = 3356 nM In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors ChEMBL. 1360026

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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