Detailed information for compound 934299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.423 | Formula: C19H27NO3
  • H donors: 1 H acceptors: 1 LogP: 3.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCN1C2C[C@@H](O)C(C1)CC(=C)C
  • InChi: 1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,14,16-17,21H,1,5-7,10-11H2,2-4H3/t14?,16?,17-/m1/s1
  • InChiKey: YVWYQSWHQOIBTK-BDVYOWHSSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Synaptic vesicular amine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Synaptic vesicular amine transporter, putative Get druggable targets OG5_129780 All targets in OG5_129780
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Get druggable targets OG5_129780 All targets in OG5_129780
Brugia malayi Abnormal catecholamine distribution protein 1 Get druggable targets OG5_129780 All targets in OG5_129780
Schistosoma mansoni vesicular amine transporter Get druggable targets OG5_129780 All targets in OG5_129780
Echinococcus granulosus synaptic vesicular amine transporter Get druggable targets OG5_129780 All targets in OG5_129780
Schistosoma japonicum Synaptic vesicular amine transporter, putative Get druggable targets OG5_129780 All targets in OG5_129780
Echinococcus multilocularis synaptic vesicular amine transporter Get druggable targets OG5_129780 All targets in OG5_129780

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni vesicular acetylcholine transporter Synaptic vesicular amine transporter   515 aa 477 aa 37.7 %
Onchocerca volvulus Synaptic vesicular amine transporter   515 aa 447 aa 51.9 %
Brugia malayi vesicular acetylcholine transporter unc-17 Synaptic vesicular amine transporter   515 aa 471 aa 38.0 %
Echinococcus multilocularis vesicular acetylcholine transporter Synaptic vesicular amine transporter   515 aa 463 aa 36.5 %
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Synaptic vesicular amine transporter   515 aa 471 aa 37.8 %
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Synaptic vesicular amine transporter   515 aa 472 aa 38.8 %
Echinococcus granulosus vesicular acetylcholine transporter Synaptic vesicular amine transporter   515 aa 463 aa 36.7 %
Onchocerca volvulus Synaptic vesicular amine transporter   515 aa 476 aa 37.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus fatty acid amide hydrolase 1 0.0843 0.2247 1
Trypanosoma brucei monoglyceride lipase, putative 0.0719 0.1871 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0719 0.1871 0.5
Plasmodium falciparum lysophospholipase, putative 0.0719 0.1871 1
Trypanosoma brucei monoglyceride lipase, putative 0.0719 0.1871 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0719 0.1871 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0719 0.1871 0.5
Echinococcus multilocularis synaptic vesicular amine transporter 0.0228 0.0381 0.1696
Brugia malayi Abnormal catecholamine distribution protein 1 0.0228 0.0381 0.1696
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0102 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0719 0.1871 0.1871
Plasmodium vivax PST-A protein 0.0719 0.1871 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0761 0.1998 0.1998
Leishmania major monoglyceride lipase, putative 0.0719 0.1871 1
Trichomonas vaginalis conserved hypothetical protein 0.0719 0.1871 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0843 0.2247 1
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0228 0.0381 0.1696
Echinococcus granulosus synaptic vesicular amine transporter 0.0228 0.0381 0.1696
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0719 0.1871 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0761 0.1998 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0719 0.1871 0.5
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.3402 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0102 0 0.5
Plasmodium falciparum esterase, putative 0.0719 0.1871 1
Plasmodium falciparum lysophospholipase, putative 0.0719 0.1871 1
Mycobacterium ulcerans lysophospholipase 0.0719 0.1871 0.1871
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0719 0.1871 0.5
Plasmodium falciparum lysophospholipase, putative 0.0719 0.1871 1
Schistosoma mansoni vesicular amine transporter 0.0228 0.0381 0.1696
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0102 0 0.5
Schistosoma mansoni amidase 0.0843 0.2247 1
Brugia malayi amidase 0.0843 0.2247 1
Loa Loa (eye worm) hypothetical protein 0.0843 0.2247 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0843 0.2247 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0843 0.2247 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0719 0.1871 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0843 0.2247 1
Trichomonas vaginalis conserved hypothetical protein 0.0719 0.1871 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0719 0.1871 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0719 0.1871 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.98 nM Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting ChEMBL. 21531556

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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