TDR Targets

Basic information

Technical information

TDR Targets ID: 47837
Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3 -methoxyphenyl)methyl]piperidine
MW: 451.548 | Formula: C28H31F2NO2
H donors: 0 H acceptors: 0 LogP: 6.07 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CN1CCC(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F
InChi: 1S/C28H31F2NO2/c1-32-27-4-2-3-22(19-27)20-31-16-13-21(14-17-31)15-18-33-28(23-5-9-25(29)10-6-23)24-7-11-26(30)12-8-24/h2-12,19,21,28H,13-18,20H2,1H3
InChiKey: CBTBMXDDKMBGPY-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-m-anisyl-piperidine
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3-methoxybenzyl)piperidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Serotonin transporter	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	30.9 %
Onchocerca volvulus		Serotonin transporter	630 aa	611 aa	26.4 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	582 aa	35.2 %
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Dopamine transporter	619 aa	604 aa	37.9 %
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Serotonin transporter	630 aa	520 aa	36.2 %
Plasmodium vivax	hypothetical protein, conserved	Serotonin transporter	630 aa	528 aa	21.2 %
Plasmodium knowlesi	transporter, putative	Serotonin transporter	630 aa	514 aa	20.2 %
Drosophila melanogaster	CG1698 gene product from transcript CG1698-RA	Serotonin transporter	630 aa	585 aa	34.2 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %
Onchocerca volvulus	High affinity copper uptake protein 1 homolog	Serotonin transporter	630 aa	629 aa	47.1 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	605 aa	37.7 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	31.8 %
Onchocerca volvulus	Transmembrane protein 120 homolog	Serotonin transporter	630 aa	571 aa	31.2 %
Drosophila melanogaster	CG13796 gene product from transcript CG13796-RD	Serotonin transporter	630 aa	638 aa	25.1 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	552 aa	41.5 %
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Serotonin transporter	630 aa	581 aa	40.1 %
Neospora caninum	sodium-dependent transporter, putative	Dopamine transporter	619 aa	498 aa	32.3 %
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	509 aa	28.3 %
Echinococcus granulosus	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0034	0.0171	0.0171
Schistosoma mansoni	thyroid hormone receptor	0.0034	0.0171	0.0171
Echinococcus multilocularis	serotonin transporter	0.0182	1	1
Plasmodium falciparum	amino acid transporter, putative	0.0031	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0171	0.0171
Echinococcus granulosus	ecdysone induced protein 78C	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0034	0.0171	0.0171
Brugia malayi	ecdysteroid receptor	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0034	0.0171	0.0171
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0034	0.0171	0.0171
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0182	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0171	0.0171
Echinococcus granulosus	FTZ F1 alpha	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Schistosoma mansoni	retinoic acid receptor RXR	0.0034	0.0171	0.0171
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0034	0.0171	0.0171
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0034	0.0171	0.0171
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0034	0.0171	0.0171
Schistosoma mansoni	nuclear hormone receptor	0.0034	0.0171	0.0171
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Schistosoma mansoni	sodium/chloride dependent transporter	0.0182	1	1
Toxoplasma gondii	hypothetical protein	0.0031	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0171	0.0171
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0034	0.0171	0.0171
Brugia malayi	Steroid receptor seven-up type 2	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0171	0.0171
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0171	0.0171
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0171	0.0171
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0034	0.0171	0.0171
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0182	1	1
Schistosoma mansoni	coup transcription factor	0.0034	0.0171	0.0171
Brugia malayi	nuclear hormone receptor	0.0034	0.0171	0.0171
Plasmodium vivax	amine transporter, putative	0.0031	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0034	0.0171	0.0171
Toxoplasma gondii	hypothetical protein	0.0031	0	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0182	1	1
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0034	0.0171	0.0171
Schistosoma mansoni	thyroid hormone receptor	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0034	0.0171	0.0171
Plasmodium falciparum	transporter, putative	0.0031	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0034	0.0171	0.0171
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0034	0.0171	0.0171
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	1	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0034	0.0171	0.0171
Echinococcus multilocularis	ecdysone induced protein 78C	0.0034	0.0171	0.0171
Plasmodium vivax	hypothetical protein, conserved	0.0031	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0034	0.0171	0.0171
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0034	0.0171	0.0171
Onchocerca volvulus	Bile acid receptor homolog	0.0034	0.0171	0.0171
Echinococcus multilocularis	FTZ F1 alpha	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0034	0.0171	0.0171
Onchocerca volvulus	Protein ultraspiracle homolog	0.0034	0.0171	0.0171
Loa Loa (eye worm)	serotonin transporter b	0.0182	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0034	0.0171	0.0171
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0034	0.0171	0.0171
Brugia malayi	photoreceptor-specific nuclear receptor	0.0034	0.0171	0.0171
Brugia malayi	steroid hormone receptor	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0034	0.0171	0.0171
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0031	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0034	0.0171	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0034	0.0171	0.0171
Onchocerca volvulus		0.0182	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0034	0.0171	0.0171
Onchocerca volvulus		0.0034	0.0171	0.0171
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0034	0.0171	0.0171
Echinococcus granulosus	serotonin transporter	0.0182	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0034	0.0171	0.0171
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0034	0.0171	0.0171
Brugia malayi	nuclear receptor NHR-88	0.0034	0.0171	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0034	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0171	0.0171

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 13.3 nM	Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.	ChEMBL.	12672246
Ki (binding)	= 13.3 nM	Displacement of [125I]RTI55 from DAT in rat brain synaptosomes	ChEMBL.	17127069
Ki (binding)	= 13.3 nM	Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.	ChEMBL.	12672246
Ki (binding)	= 13.3 nM	Displacement of [125I]RTI55 from DAT in rat brain synaptosomes	ChEMBL.	17127069
Ki (binding)	= 161 nM	Affinity at rat serotonin transporter using [125I]-RTI-55 displacement.	ChEMBL.	12672246
Ki (binding)	= 161 nM	Displacement of [125I]RTI55 from SERT in rat brain synaptosomes	ChEMBL.	17127069
Ki (binding)	= 161 nM	Affinity at rat serotonin transporter using [125I]-RTI-55 displacement.	ChEMBL.	12672246
Ki (binding)	= 161 nM	Displacement of [125I]RTI55 from SERT in rat brain synaptosomes	ChEMBL.	17127069
Ratio (binding)	= 12	Ratio between affinities at the rat dopamine and serotonin transporters.	ChEMBL.	12672246
Ratio pKi (binding)	= 1.08	Selectivity for rat DAT over rat SERT	ChEMBL.	17127069

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

ChEMBL: CHEMBL289013
PubChem: 11038833

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 47837