Detailed information for compound 1755378

Basic information

Technical information
  • TDR Targets ID: 1755378
  • Name: (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]metho xymethyl]-4-phenyl-1-(phenylmethyl)azepane
  • MW: 521.537 | Formula: C29H29F6NO
  • H donors: 0 H acceptors: 0 LogP: 7.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(c1cc(COC[C@@]2(CCCN(CC2)Cc2ccccc2)c2ccccc2)cc(c1)C(F)(F)F)(F)F
  • InChi: 1S/C29H29F6NO/c30-28(31,32)25-16-23(17-26(18-25)29(33,34)35)20-37-21-27(24-10-5-2-6-11-24)12-7-14-36(15-13-27)19-22-8-3-1-4-9-22/h1-6,8-11,16-18H,7,12-15,19-21H2/t27-/m0/s1
  • InChiKey: PURFDWJJUPRHOS-MHZLTWQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-1-(benzyl)-4-[[3,5-bis(trifluoromethyl)benzyl]oxymethyl]-4-phenyl-azepane

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 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 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
Loa Loa (eye worm) norepinephrine 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
Schistosoma mansoni sodium/chloride dependent transporter 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
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
Onchocerca volvulus 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
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative 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 mansoni norepinephrine/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
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
Echinococcus granulosus serotonin 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
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
Echinococcus multilocularis serotonin transporter 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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0376 0.1047 0.2136
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0376 0.1047 0.1176
Loa Loa (eye worm) hypothetical protein 0.0727 0.286 0.3214
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1946 0.9145 0.9145
Loa Loa (eye worm) phosphatidylinositol 3 0.0342 0.0875 0.0983
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0727 0.286 0.286
Loa Loa (eye worm) phosphatidylinositol 3 0.1882 0.8817 0.9909
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0263 0.0464 0.2435
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0542 0.1904 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.1898 0.8898 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1123 0.49 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1123 0.49 0.5507
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0727 0.286 0.3214
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0376 0.1047 0.2136
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0989 0.421 0.4731
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2111 1 1
Schistosoma mansoni microsomal glutathione s-transferase 0.1946 0.9145 0.9145
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1123 0.49 1
Toxoplasma gondii MAPEG family protein 0.1946 0.9145 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0376 0.1047 0.2136
Brugia malayi Stress-activated protein kinase jnk-1 0.1898 0.8898 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0376 0.1047 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0771 0.3087 0.6299
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1089 0.4729 0.9555
Loa Loa (eye worm) hypothetical protein 0.0396 0.115 0.1292
Entamoeba histolytica hypothetical protein 0.0893 0.3717 0.6931
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1123 0.49 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0173 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1123 0.49 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0173 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0376 0.1047 0.2136
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1123 0.49 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0342 0.0875 0.1786
Schistosoma mansoni serine/threonine protein kinase 0.1898 0.8898 0.8898
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.1946 0.9145 0.9145
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0376 0.1047 0.1047
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0498 0.1677 0.1637
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0893 0.3717 0.6931
Echinococcus granulosus microsomal glutathione S transferase 3 0.1946 0.9145 0.9145
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0727 0.286 0.286
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0771 0.3087 0.6299
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1123 0.49 1
Echinococcus granulosus c-Jun N-terminal kinases 0.1898 0.8898 0.8898
Echinococcus multilocularis c Jun NH2 terminal kinase 0.1898 0.8898 0.8898
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2111 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26 nM Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis ChEMBL. 23477943
IC50 (binding) = 91 nM Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 23477943

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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