Detailed information for compound 1729641

Basic information

Technical information
  • TDR Targets ID: 1729641
  • Name: 2-(2,5-dihydropyrrol-1-yl)-6-[[4-(4-fluorophe nyl)-1-methylpiperidin-4-yl]methoxymethyl]-4- (trifluoromethyl)pyridine
  • MW: 449.484 | Formula: C24H27F4N3O
  • H donors: 0 H acceptors: 1 LogP: 4.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)(COCc1nc(cc(c1)C(F)(F)F)N1CC=CC1)c1ccc(cc1)F
  • InChi: 1S/C24H27F4N3O/c1-30-12-8-23(9-13-30,18-4-6-20(25)7-5-18)17-32-16-21-14-19(24(26,27)28)15-22(29-21)31-10-2-3-11-31/h2-7,14-15H,8-13,16-17H2,1H3
  • InChiKey: QXVKDIRFPUDMDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2,5-dihydropyrrol-1-yl)-6-[[4-(4-fluorophenyl)-1-methyl-4-piperidyl]methoxymethyl]-4-(trifluoromethyl)pyridine
  • 2-(2,5-dihydropyrrol-1-yl)-6-[[4-(4-fluorophenyl)-1-methyl-4-piperidinyl]methoxymethyl]-4-(trifluoromethyl)pyridine
  • 2-[[4-(4-fluorophenyl)-1-methyl-4-piperidyl]methoxymethyl]-6-(3-pyrrolin-1-yl)-4-(trifluoromethyl)pyridine
  • 2-(2,5-dihydropyrrol-1-yl)-6-[[4-(4-fluorophenyl)-1-methyl-piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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_128858 All targets in OG5_128858
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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein 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) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus 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 mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) solute carrier family 6 member 4 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter 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 japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative 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
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein 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 solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0085 0.0085
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor E75 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Schistosoma mansoni coup transcription factor 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0027 0.2455 0.2455
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0024 0.1973 0.1973
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.5305 0.5305
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0052 0.6473 0.6473
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0052 0.6473 0.6473
Loa Loa (eye worm) steroid hormone receptor 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Echinococcus multilocularis ecdysone induced protein 78C 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0085 0.0085
Brugia malayi nuclear hormone receptor 0.0052 0.6473 0.6473
Brugia malayi conserved hypotetical protein 0.0024 0.1973 0.1973
Onchocerca volvulus 0.0024 0.1973 0.1973
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0052 0.6473 0.6473
Brugia malayi ecdysone receptor 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Schistosoma mansoni nuclear hormone receptor 0.0052 0.6473 0.6473
Brugia malayi nuclear hormone receptor family member nhr-6 0.0024 0.1973 0.1973
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4822 0.5
Brugia malayi nuclear receptor RXR 0.0027 0.2455 0.2455
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0052 0.6473 0.6473
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0052 0.6473 0.6473
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0052 0.6473 0.6473
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0027 0.2455 0.2455
Brugia malayi nuclear hormone receptor 0.0024 0.1973 0.1973
Echinococcus granulosus FTZ F1 alpha 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0052 0.6473 0.6473
Onchocerca volvulus Protein ultraspiracle homolog 0.0052 0.6473 0.6473
Brugia malayi hypothetical protein 0.0027 0.2455 0.2455
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.4822 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0052 0.6473 0.6473
Brugia malayi hypothetical protein 0.0024 0.1973 0.1973
Loa Loa (eye worm) nuclear hormone receptor 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor-like 1 0.0052 0.6473 0.6473
Brugia malayi photoreceptor-specific nuclear receptor 0.0052 0.6473 0.6473
Brugia malayi nuclear receptor NHR-88 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0027 0.2455 0.2455
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.5305 0.5305
Brugia malayi nuclear receptor NHR-67 0.0024 0.1973 0.1973
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0027 0.2455 0.2455
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0024 0.1973 0.1973
Brugia malayi ecdysteroid receptor 0.0052 0.6473 0.6473
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0085 0.0085
Echinococcus granulosus nuclear receptor nhr 48 0.0024 0.1973 0.1973
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0085 0.0085
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0052 0.6473 0.6473
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0027 0.2455 0.2455
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0052 0.6473 0.6473
Onchocerca volvulus 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0052 0.6473 0.6473
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0052 0.6473 0.6473
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.1973 0.1973
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.5305 0.5305
Loa Loa (eye worm) hypothetical protein 0.0027 0.2455 0.2455
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0027 0.2455 0.2455
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Echinococcus granulosus ecdysone induced protein 78C 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Schistosoma mansoni thyroid hormone receptor 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0052 0.6473 0.6473
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0052 0.6473 0.6473
Schistosoma mansoni nuclear hormone receptor 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0052 0.6473 0.6473
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0085 0.0085
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0027 0.2455 0.2455
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0039 0.4335 0.4335
Loa Loa (eye worm) DR-78 0.0024 0.1973 0.1973
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0052 0.6473 0.6473
Schistosoma mansoni retinoic acid receptor RXR 0.0052 0.6473 0.6473
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0052 0.6473 0.6473
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0013 0.0085 0.0085
Onchocerca volvulus 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0052 0.6473 0.6473
Brugia malayi orphan nuclear receptor NR2E1 0.0024 0.1973 0.1973
Schistosoma mansoni zinc finger protein 0.0024 0.1973 0.1973
Brugia malayi hypothetical protein 0.0024 0.1973 0.1973
Echinococcus granulosus thyroid hormone receptor alpha 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Echinococcus multilocularis thyroid hormone receptor alpha 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.2455 0.2455
Brugia malayi steroid hormone receptor 0.0052 0.6473 0.6473
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.2455 0.2455
Brugia malayi tailless protein 0.0024 0.1973 0.1973
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.2455 0.2455
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear receptor NHR-67 0.0024 0.1973 0.1973
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0052 0.6473 0.6473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor E75 0.0024 0.1973 0.1973
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.5305 0.5305
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0085 0.0085
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0052 0.6473 0.6473
Brugia malayi Steroid receptor seven-up type 2 0.0052 0.6473 0.6473
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0052 0.6473 0.6473
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.598 0.598
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0027 0.2455 0.2455
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Schistosoma mansoni RAR-like nuclear receptor 0.0052 0.6473 0.6473
Brugia malayi nuclear receptor RXR 0.0024 0.1973 0.1973
Brugia malayi nuclear hormone receptor family member odr-7 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Schistosoma mansoni nuclear receptor 0.0024 0.1973 0.1973
Schistosoma mansoni nuclear receptor nhr-48 0.0024 0.1973 0.1973
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0024 0.1973 0.1973
Onchocerca volvulus Bile acid receptor homolog 0.0052 0.6473 0.6473
Loa Loa (eye worm) hypothetical protein 0.0052 0.6473 0.6473
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0052 0.6473 0.6473
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0052 0.6473 0.6473
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0024 0.1973 0.1973
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.1973 0.1973
Schistosoma mansoni thyroid hormone receptor 0.0052 0.6473 0.6473
Schistosoma mansoni nuclear hormone receptor 0.0024 0.1973 0.1973
Echinococcus multilocularis FTZ F1 alpha 0.0052 0.6473 0.6473
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0085 0.0085
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0052 0.6473 0.6473
Echinococcus granulosus Nuclear hormone receptor HR96 0.0024 0.1973 0.1973
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0024 0.1973 0.1973
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0024 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0024 0.1973 0.1973
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0024 0.1973 0.1973
Brugia malayi nuclear receptor NHR-88 0.0052 0.6473 0.6473
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.598 0.598
Schistosoma mansoni steroid hormone receptor ad4bp 0.0052 0.6473 0.6473
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0024 0.1973 0.1973
Echinococcus granulosus Nuclear hormone receptor HR96 0.0024 0.1973 0.1973
Schistosoma mansoni nuclear receptor 0.0024 0.1973 0.1973
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0052 0.6473 0.6473
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0024 0.1973 0.1973
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0052 0.6473 0.6473
Brugia malayi hypothetical protein 0.0027 0.2455 0.2455
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0052 0.6473 0.6473
Echinococcus multilocularis nuclear receptor nhr 48 0.0024 0.1973 0.1973

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis ChEMBL. 23253443
IC50 (binding) = 6.3 nM Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis ChEMBL. 23253443
IC50 (binding) = 8.7 uM Inhibition of human ERG ChEMBL. 23253443

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.

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