Detailed information for compound 432422

Basic information

Technical information
  • TDR Targets ID: 432422
  • Name: 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phen oxy]phenyl]methyl]piperidin-4-yl]phenyl]propa namide
  • MW: 496.564 | Formula: C29H31F3N2O2
  • H donors: 1 H acceptors: 1 LogP: 6.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)Nc1cccc(c1)C1CCN(CC1)Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
  • InChi: 1S/C29H31F3N2O2/c1-20(2)28(35)33-25-9-4-7-23(17-25)22-12-14-34(15-13-22)19-21-6-3-10-26(16-21)36-27-11-5-8-24(18-27)29(30,31)32/h3-11,16-18,20,22H,12-15,19H2,1-2H3,(H,33,35)
  • InChiKey: RQFGRKWTNDBOJO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-4-piperidyl]phenyl]propanamide
  • 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-4-piperidinyl]phenyl]propanamide
  • 2-methyl-N-[3-[1-[3-[3-(trifluoromethyl)phenoxy]benzyl]-4-piperidyl]phenyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Melanin-concentrating hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melanin-concentrating hormone receptor 1   360 aa 358 aa 25.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 315 aa 26.3 %
Echinococcus granulosus neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Melanin-concentrating hormone receptor 1   360 aa 355 aa 21.7 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 323 aa 26.3 %
Echinococcus multilocularis neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melanin-concentrating hormone receptor 1   360 aa 331 aa 23.6 %
Echinococcus multilocularis G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 330 aa 23.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 352 aa 23.9 %
Schistosoma mansoni adenoreceptor Melanin-concentrating hormone receptor 1   360 aa 355 aa 25.4 %
Brugia malayi ORL1-like opioid receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 351 aa 21.1 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 340 aa 22.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 322 aa 23.9 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 332 aa 22.6 %
Echinococcus granulosus allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 368 aa 23.4 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melanin-concentrating hormone receptor 1   360 aa 351 aa 19.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 18.8 %
Echinococcus granulosus neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 26.6 %
Echinococcus granulosus G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 335 aa 23.0 %
Brugia malayi GnHR receptor homolog Melanin-concentrating hormone receptor 1   360 aa 347 aa 20.5 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 290 aa 25.5 %
Loa Loa (eye worm) neuropeptide F receptor Melanin-concentrating hormone receptor 1   360 aa 315 aa 23.5 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 374 aa 25.7 %
Echinococcus multilocularis allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 336 aa 23.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0136 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0136 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0136 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0136 1 1
Trypanosoma cruzi p450 reductase, putative 0.0136 1 0.5
Leishmania major p450 reductase, putative 0.0136 1 1
Brugia malayi FAD binding domain containing protein 0.0136 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0136 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0067 0 0.5
Chlamydia trachomatis sulfite reductase 0.0084 0.2407 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0136 1 1
Giardia lamblia Hypothetical protein 0.012 0.7743 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0136 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0136 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0136 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0136 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0136 1 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0068 0.0151 0.0151
Loa Loa (eye worm) FAD binding domain-containing protein 0.0136 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0136 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0136 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0136 1 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.012 0.7743 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0136 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0067 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0136 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0136 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0084 0.2407 0.2407
Loa Loa (eye worm) hypothetical protein 0.0136 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5400 nM Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay ChEMBL. 17668922
IC50 (functional) = 5400 nM Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay ChEMBL. 17668922
Ki (binding) Displacement of [3H]spiperone from human recombinant dopamine D2 receptor ChEMBL. 17668922
Ki (binding) 0 Displacement of [3H]spiperone from human recombinant dopamine D2 receptor ChEMBL. 17668922
Ki (binding) = 65 nM Displacement of [3H]T226296 from rat recombinant MCH1 receptor ChEMBL. 17668922
Ki (binding) = 65 nM Displacement of [3H]T226296 from rat recombinant MCH1 receptor ChEMBL. 17668922

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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