Detailed information for compound 24211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 219.323 | Formula: C14H21NO
  • H donors: 1 H acceptors: 1 LogP: 2.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCCCC1O)Cc1ccccc1
  • InChi: 1S/C14H21NO/c1-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3
  • InChiKey: JBKPJCRFOPWOGF-UHFFFAOYSA-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
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
Schistosoma mansoni 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
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
Onchocerca volvulus Vesicular acetylcholine transporter homolog 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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative 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
Trichomonas vaginalis CMGC family protein kinase 0.0468 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0468 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0468 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0468 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0468 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0468 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0468 1 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.5084 0.5084
Trypanosoma brucei protein kinase, putative 0.0468 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0468 1 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.5084 0.5084
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.5084 0.5084
Echinococcus multilocularis mitogen activated protein kinase 3 0.0468 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0468 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0059 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0468 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0468 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0468 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0468 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0468 1 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.5084 0.5084
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.5084 0.5084
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.5084 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0468 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0468 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0468 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0468 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295
IC50 (binding) = 10000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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