Detailed information for compound 144640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 149.19 | Formula: C9H11NO
  • H donors: 2 H acceptors: 1 LogP: 1.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(=C)c1cccc(c1)O
  • InChi: 1S/C9H11NO/c1-7(6-10)8-3-2-4-9(11)5-8/h2-5,11H,1,6,10H2
  • InChiKey: CETFVXMZSVXOEX-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
Bos taurus 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
Echinococcus granulosus synaptic vesicular amine transporter 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
Echinococcus multilocularis 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
Schistosoma mansoni vesicular amine transporter 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

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   517 aa 520 aa 36.2 %
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Synaptic vesicular amine transporter   517 aa 477 aa 38.4 %
Brugia malayi vesicular acetylcholine transporter unc-17 Synaptic vesicular amine transporter   517 aa 517 aa 36.8 %
Onchocerca volvulus Synaptic vesicular amine transporter   517 aa 476 aa 38.4 %
Onchocerca volvulus Synaptic vesicular amine transporter   517 aa 435 aa 51.7 %
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Synaptic vesicular amine transporter   517 aa 534 aa 36.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus sterol regulatory element binding protein 0.1365 0.3683 0.3683
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3314 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1555 0.43 1
Echinococcus multilocularis protein patched 0.1365 0.3683 0.3683
Echinococcus multilocularis protein dispatched 1 0.1365 0.3683 0.3683
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3314 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1365 0.3683 0.3683
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1365 0.3683 0.3683
Loa Loa (eye worm) hypothetical protein 0.3314 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3314 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.1365 0.3683 0.3683
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3314 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.1365 0.3683 0.3683
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1555 0.43 1
Schistosoma mansoni patched 1 0.1365 0.3683 0.3683
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1365 0.3683 0.3683
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3314 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.1365 0.3683 0.3683
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1555 0.43 1
Loa Loa (eye worm) hypothetical protein 0.1365 0.3683 0.3683
Brugia malayi CHE-14 protein 0.1365 0.3683 0.3683
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3314 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3314 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1555 0.43 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3314 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16.7 uM Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter ChEMBL. 12801224
Ki (binding) = 16.7 uM Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter ChEMBL. 12801224
Ratio (binding) = 1.4 Km DA/Ki ratio was determined by different ghost preparations ChEMBL. 12801224
Ratio (binding) = 1.4 Km DA/Ki ratio was determined by different ghost preparations ChEMBL. 12801224

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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