Detailed information for compound 164753

Basic information

Technical information
  • TDR Targets ID: 164753
  • Name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl ]cycloheptan-1-ol
  • MW: 291.428 | Formula: C18H29NO2
  • H donors: 1 H acceptors: 1 LogP: 3.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(C1(O)CCCCCC1)CN(C)C
  • InChi: 1S/C18H29NO2/c1-19(2)14-17(15-8-10-16(21-3)11-9-15)18(20)12-6-4-5-7-13-18/h8-11,17,20H,4-7,12-14H2,1-3H3
  • InChiKey: CHTCQPFHXXAFSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cycloheptanol
  • 1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cycloheptan-1-ol
  • 1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]-1-cycloheptanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin 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
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
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
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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
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
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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 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
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
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
Loa Loa (eye worm) serotonin transporter b 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
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Schistosoma japonicum FMRFamide receptor, putative Alpha-1a adrenergic receptor   466 aa 374 aa 19.5 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Echinococcus multilocularis neuropeptide Y receptor Alpha-1a adrenergic receptor   466 aa 419 aa 19.6 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.5 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 386 aa 31.6 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 398 aa 21.4 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 418 aa 30.4 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 399 aa 20.8 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.3 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 443 aa 31.2 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum esterase, putative 0.008 0.3265 1
Plasmodium vivax PST-A protein 0.008 0.3265 1
Onchocerca volvulus 0.0182 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.008 0.3265 0.5
Trichomonas vaginalis conserved hypothetical protein 0.008 0.3265 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0118 0.5715 0.5715
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0 0.5
Toxoplasma gondii hypothetical protein 0.0031 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0031 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.008 0.3265 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.008 0.3265 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0118 0.5715 0.5715
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.008 0.3265 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.008 0.3265 0.5
Plasmodium falciparum lysophospholipase, putative 0.008 0.3265 1
Loa Loa (eye worm) norepinephrine transporter 0.0182 1 1
Toxoplasma gondii hypothetical protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.5715 0.5715
Plasmodium falciparum lysophospholipase, putative 0.008 0.3265 1
Schistosoma mansoni amidase 0.0118 0.5715 0.5715
Mycobacterium ulcerans lysophospholipase 0.008 0.3265 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.008 0.3265 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.008 0.3265 0.5
Plasmodium falciparum lysophospholipase, putative 0.008 0.3265 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0118 0.5715 0.5715
Trypanosoma cruzi monoglyceride lipase, putative 0.008 0.3265 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Loa Loa (eye worm) serotonin transporter b 0.0182 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.008 0.3265 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.008 0.3265 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.008 0.3265 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.008 0.3265 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.008 0.3265 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0118 0.5715 0.5715
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0118 0.5715 0.5715
Mycobacterium ulcerans hypothetical protein 0.008 0.3265 0.5
Echinococcus multilocularis serotonin transporter 0.0182 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.008 0.3265 0.5
Brugia malayi amidase 0.0118 0.5715 0.5715
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 1 1
Echinococcus granulosus serotonin transporter 0.0182 1 1
Leishmania major monoglyceride lipase, putative 0.008 0.3265 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 nM Inhibition of binding of [3H]-imipramine to imipramine receptor in rat brain ChEMBL. 1976813
IC50 (binding) = 300 nM Inhibition of binding of [3H]-imipramine to imipramine receptor in rat brain ChEMBL. 1976813
IC50 (functional) = 0.24 uM Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes ChEMBL. 1976813
IC50 (functional) = 0.24 uM Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes ChEMBL. 1976813
IC50 (functional) = 2.07 uM Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes ChEMBL. 1976813
IC50 (functional) = 2.07 uM Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes ChEMBL. 1976813

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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