Detailed information for compound 1186553

Basic information

Technical information
  • TDR Targets ID: 1186553
  • Name: (2R,3R)-5-[(E)-3-iodoprop-2-enoxy]-3-(4-pheny lpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen -2-ol
  • MW: 489.389 | Formula: C24H28INO2
  • H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: I/C=C/COc1cccc2c1C[C@@H](N1CCC(CC1)c1ccccc1)[C@@H](C2)O
  • InChi: 1S/C24H28INO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-9,12,19,22-23,27H,10-11,13-17H2/b12-5+/t22-,23-/m1/s1
  • InChiKey: ZELYQBXNENJYKG-HFFNVBOQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R)-5-[(E)-3-iodoprop-2-enoxy]-3-(4-phenyl-1-piperidyl)tetralin-2-ol
  • (2R,3R)-5-[(E)-3-iodoprop-2-enoxy]-3-(4-phenyl-1-piperidinyl)-2-tetralinol

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

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lysine specific demethylase 6a 0.0016 0.0049 0.0157
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1046 0.3344
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.3128 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1046 0.3344
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.3128 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.1116 0.1116
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.3128 1
Echinococcus multilocularis phd:f box containing protein 0.0016 0.0049 0.0049
Schistosoma mansoni phosphatidylserine receptor 0.0016 0.0049 0.0157
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0573 0.0573
Echinococcus granulosus JmjC domain containing protein 4 0.0016 0.0049 0.0157
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1046 0.1046
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.1116 0.5
Brugia malayi hypothetical protein 0.0026 0.0174 0.0405
Schistosoma mansoni jumonji domain containing protein 0.0016 0.0049 0.0157
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.3128 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.3128 0.3128
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Brugia malayi jmjC domain containing protein 0.0058 0.0573 0.1701
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0174 0.0405
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1046 0.3344
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0174 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.1116 0.3467
Brugia malayi jmjC domain containing protein 0.0058 0.0573 0.1701
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.1116 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.1116 0.3569
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0573 0.1701
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0573 0.1831
Brugia malayi Cytochrome P450 family protein 0.0023 0.0141 0.03
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0016 0.0049 0.0157
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0016 0.0049 0.0157
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1046 0.3344
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0573 0.1831
Schistosoma mansoni protein phosphatase 2C 0.0016 0.0049 0.0157
Schistosoma mansoni kinase 0.0052 0.0498 0.1592
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0573 0.1831
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.1116 1
Echinococcus granulosus phd:f box containing protein 0.0016 0.0049 0.0157
Schistosoma mansoni phd/f-box containing protein 0.0016 0.0049 0.0157
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0573 0.1831
Trypanosoma brucei polo-like protein kinase 0.0103 0.1116 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0174 0.1169
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.1116 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0016 0.0049 0.0049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1046 0.3344
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.1116 0.3467
Echinococcus multilocularis jumonji domain containing 1A 0.0016 0.0049 0.0049
Leishmania major hypothetical protein, conserved 0.0026 0.0174 0.1169
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0174 0.1169
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1046 0.1046
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.3128 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0174 1
Echinococcus granulosus jumonji domain containing 1A 0.0016 0.0049 0.0157
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.1116 0.3569
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.1046 0.3238
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.1046 0.3238
Giardia lamblia Kinase, PLK 0.0103 0.1116 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0174 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0016 0.0049 0.0049
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0141 0.03
Echinococcus multilocularis JmjC domain containing protein 4 0.0016 0.0049 0.0049
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0573 0.1831
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.1116 1
Brugia malayi hypothetical protein 0.0017 0.0062 0.0042
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0174 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0573 0.0573
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0174 0.1169

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting ChEMBL. 19203271
Ki (binding) = 0.45 nM Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry ChEMBL. 19203271

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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