Detailed information for compound 141332

Basic information

Technical information
  • TDR Targets ID: 141332
  • Name: (2R,3R)-3-spiro[1,2-dihydroindene-3,4'-piperi dine]-1'-yl-1,2,3,4-tetrahydronaphthalen-2-ol
  • MW: 333.467 | Formula: C23H27NO
  • H donors: 1 H acceptors: 1 LogP: 4.52 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CC1)CCc1c2cccc1
  • InChi: 1S/C23H27NO/c25-22-16-19-7-2-1-6-18(19)15-21(22)24-13-11-23(12-14-24)10-9-17-5-3-4-8-20(17)23/h1-8,21-22,25H,9-16H2/t21-,22-/m1/s1
  • InChiKey: SFYGCLVHZQJRQJ-FGZHOGPDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R)-3-spiro[indane-1,4'-piperidine]-1'-yltetralin-2-ol
  • (2R,3R)-3-(1'-spiro[indane-1,4'-piperidine]yl)-2-tetralinol
  • 1'-(2-hydroxy-1,2,3,4-tetrahydronaphth-3-yl)spiro(1H-indene-1,4'-piperidine)
  • 158628-45-6
  • 2-Naphthalenol, 3-(2,3-dihydrospiro(1H-indene-1,4'-piperidin)-1'-yl)-1,2,3,4-tetrahydro-, trans-
  • HTSIP

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 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
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone deacetylase 7 0.0448 0.7371 0.5107
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0534 1 0.5
Echinococcus multilocularis histone deacetylase 0.0448 0.7371 0.5107
Schistosoma mansoni vesicular acetylcholine transporter 0.0534 1 1
Brugia malayi histone deacetylase 11 0.0404 0.6 0.2557
Trypanosoma cruzi histone deacetylase, putative 0.0448 0.7371 1
Echinococcus multilocularis histone deacetylase 6 0.0448 0.7371 0.5107
Plasmodium vivax histone deacetylase, putative 0.0448 0.7371 1
Echinococcus multilocularis histone deacetylase 6 0.0456 0.7597 0.5529
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Giardia lamblia Histone deacetylase 0.0359 0.4627 0.5
Plasmodium falciparum histone deacetylase 2 0.0448 0.7371 1
Schistosoma mansoni histone deacetylase hda2 0.0456 0.7597 0.5529
Echinococcus multilocularis histone deacetylase 6 0.0448 0.7371 0.5107
Loa Loa (eye worm) histone deacetylase 7A 0.0448 0.7371 0.7371
Plasmodium falciparum histone deacetylase, putative 0.0448 0.7371 1
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0448 0.7371 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0534 1 1
Loa Loa (eye worm) hypothetical protein 0.0359 0.4627 0.4627
Schistosoma mansoni histone deacetylase 4 5 0.0448 0.7371 0.5107
Toxoplasma gondii histone deacetylase HDAC4 0.0404 0.6 0.5006
Echinococcus granulosus histone deacetylase 6 0.0448 0.7371 0.5107
Echinococcus granulosus histone deacetylase 0.0448 0.7371 0.5107
Loa Loa (eye worm) histone deacetylase 1 0.0359 0.4627 0.4627
Loa Loa (eye worm) histone deacetylase 0.0448 0.7371 0.7371
Entamoeba histolytica histone deacetylase, putative 0.0359 0.4627 0.5
Brugia malayi Histone deacetylase family protein 0.0448 0.7371 0.5107
Schistosoma mansoni histone deacetylase 4 5 0.0448 0.7371 0.5107
Brugia malayi Histone deacetylase family protein 0.0448 0.7371 0.5107
Echinococcus granulosus histone deacetylase 6 0.0448 0.7371 0.5107
Loa Loa (eye worm) histone deacetylase 3 0.0359 0.4627 0.4627
Trypanosoma brucei histone deacetylase 3 0.0448 0.7371 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0359 0.4627 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0534 1 1
Loa Loa (eye worm) hypothetical protein 0.026 0.1597 0.1597
Echinococcus multilocularis vesicular acetylcholine transporter 0.0534 1 1
Echinococcus granulosus histone deacetylase 6 0.0456 0.7597 0.5529
Echinococcus granulosus histone deacetylase 7 0.0448 0.7371 0.5107
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Plasmodium vivax histone deacetylase, putative 0.0404 0.6 0.5006
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0359 0.4627 0.5
Leishmania major histone deacetylase, putative 0.0448 0.7371 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0359 0.4627 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Trypanosoma brucei histone deacetylase, putative 0.0448 0.7371 1
Trypanosoma cruzi histone deacetylase, putative 0.0448 0.7371 1
Loa Loa (eye worm) histone deacetylase 11 0.0404 0.6 0.6
Leishmania major histone deacetylase, putative 0.0448 0.7371 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.137 0.137
Trichomonas vaginalis histone deacetylase, putative 0.0359 0.4627 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0448 0.7371 1
Toxoplasma gondii histone deacetylase HDAC1 0.0448 0.7371 1
Trypanosoma brucei histone deacetylase 4 0.0448 0.7371 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.36 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 0.36 nM In vitro binding affinity to vesamicol receptor using [3H]-vesamicol. ChEMBL. 8057300
Ki (binding) = 0.36 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 0.36 nM In vitro binding affinity to vesamicol receptor using [3H]-vesamicol. ChEMBL. 8057300
Ki (binding) > 1000 nM In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [125I]-NCQ298 displacement. ChEMBL. 9397171
Log Ki (binding) = -0.44 Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle ChEMBL. 18324757

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

3 literature references were collected for this gene.

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