Detailed information for compound 287930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.85 | Formula: C34H58N4O2
  • H donors: 4 H acceptors: 0 LogP: 6.09 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1CNCCCCCNCCCCCCCCNCCCCCNCc1ccccc1OC
  • InChi: 1S/C34H58N4O2/c1-39-33-21-11-9-19-31(33)29-37-27-17-7-15-25-35-23-13-5-3-4-6-14-24-36-26-16-8-18-28-38-30-32-20-10-12-22-34(32)40-2/h9-12,19-22,35-38H,3-8,13-18,23-30H2,1-2H3
  • InChiKey: IHUYQUZQJOVHAF-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
Cavia porcellus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M3   587 aa 504 aa 26.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M3   587 aa 506 aa 34.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.0113 0.0023 0.0059
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3133 0.3832 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.8023 1 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.0012 0.003
Leishmania major dihydroorotate dehydrogenase 0.8023 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3133 0.3832 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3133 0.3832 0.5
Loa Loa (eye worm) hypothetical protein 0.0506 0.0518 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0115 0.0025 0.0066
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.3133 0.3832 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3133 0.3832 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.8023 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.8023 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8023 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.8023 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3133 0.3832 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3133 0.3832 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3133 0.3832 1
Schistosoma mansoni glutamate receptor NMDA 0.0153 0.0073 0.0048
Loa Loa (eye worm) hypothetical protein 0.0506 0.0518 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.8023 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.3133 0.3832 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8023 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8023 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.8023 1 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.0012 0.003
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.8023 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.8023 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8023 1 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0115 0.0025 0.0066
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.8023 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3133 0.3832 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3133 0.3832 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0113 0.0023 0.0059

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 5.61 Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor ChEMBL. 2909747
Kd (functional) = 6.79 Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor ChEMBL. 2909747
pA2 (functional) = 5.61 Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor ChEMBL. 2909747
pA2 (functional) = 6.79 Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor ChEMBL. 2909747
Ratio (functional) = 15 Selectivity ratio between antagonistic potency in atria and ileum ChEMBL. 2909747

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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