Detailed information for compound 2096419

Basic information

Technical information
  • TDR Targets ID: 2096419
  • Name: (1R,2R)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1- yl)cyclohexan-1-ol
  • MW: 257.371 | Formula: C17H23NO
  • H donors: 1 H acceptors: 1 LogP: 2.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CCCC[C@H]1N1CCC(=CC1)c1ccccc1
  • InChi: 1S/C17H23NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,10,16-17,19H,4-5,8-9,11-13H2/t16-,17-/m1/s1
  • InChiKey: NJNHOOFGKCHIFQ-IAGOWNOFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,2R)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-cyclohexanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vesicular acetylcholine transporter Starlite/ChEMBL References
Rattus norvegicus Sigma opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis synaptic vesicular amine transporter Vesicular acetylcholine transporter   530 aa 479 aa 37.0 %
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   530 aa 507 aa 34.7 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   530 aa 504 aa 33.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.7551 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0314 0.3975 0.3975
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.7551 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.7551 0.7551
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Echinococcus granulosus glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Echinococcus multilocularis glycine receptor subunit beta 0.0314 0.3975 0.3975
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0314 0.3975 0.3975
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0314 0.3975 0.3975
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Brugia malayi excitatory GABA receptor EXP-1A 0.0314 0.3975 0.3975
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0314 0.3975 0.3975
Echinococcus granulosus nAChR subunit 0.0314 0.3975 0.3975
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0314 0.3975 0.3975
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.7551 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0314 0.3975 0.3975
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Onchocerca volvulus Putative nachr subunit 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0314 0.3975 0.3975
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0314 0.3975 0.3975
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0314 0.3975 0.3975
Brugia malayi Cation transporter family protein 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0314 0.3975 0.3975
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0314 0.3975 0.3975
Loa Loa (eye worm) ACC-1 protein 0.0314 0.3975 0.3975
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0314 0.3975 0.3975
Echinococcus granulosus vesicular acetylcholine transporter 0.0534 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0534 1 1
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0314 0.3975 0.3975
Echinococcus multilocularis glycine receptor subunit beta 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0227 0.159 0.159
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) LGC-31 protein 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0314 0.3975 0.3975
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0314 0.3975 0.3975
Entamoeba histolytica hypothetical protein 0.0169 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0314 0.3975 0.3975
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0314 0.3975 0.3975
Echinococcus multilocularis nAChR subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Brugia malayi Cation transporter family protein 0.0314 0.3975 0.3975
Echinococcus granulosus glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Brugia malayi Cation transporter family protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) ACC-1 protein 0.0314 0.3975 0.3975
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0314 0.3975 0.3975
Echinococcus multilocularis vesicular acetylcholine transporter 0.0534 1 1
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0314 0.3975 0.3975
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0534 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0314 0.3975 0.3975
Onchocerca volvulus 0.0314 0.3975 0.3975
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0314 0.3975 0.3975
Schistosoma mansoni vesicular acetylcholine transporter 0.0534 1 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0314 0.3975 0.3975
Schistosoma mansoni nAChR subunit 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0445 0.7551 0.7551
Echinococcus granulosus glycine receptor subunit beta 0.0314 0.3975 0.3975
Loa Loa (eye worm) hypothetical protein 0.0314 0.3975 0.3975

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.7 nM Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay ChEMBL. 26071858
Ki (binding) = 439 nM Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay ChEMBL. 26071858

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

No literature references available for this target.

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