Detailed information for compound 264326

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.245 | Formula: C11H15F3N2O
  • H donors: 0 H acceptors: 1 LogP: 1.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)C(F)(F)F)CC#CCN1CCCC1
  • InChi: 1S/C11H15F3N2O/c1-15(10(17)11(12,13)14)6-2-3-7-16-8-4-5-9-16/h4-9H2,1H3
  • InChiKey: HTYJRIHWJUJPRO-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 cholinergic receptor, muscarinic 3 References
Homo sapiens cholinergic receptor, muscarinic 2 References
Homo sapiens cholinergic receptor, muscarinic 5 References
Homo sapiens cholinergic receptor, muscarinic 4 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0759 1 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0169 0.1662 0.1832
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0169 0.1662 1
Leishmania major leucyl-tRNA synthetase, putative 0.0103 0.0728 0.2448
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0082 0.0426 0.0146
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0169 0.1662 0.2032
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0169 0.1662 0.1373
Plasmodium falciparum valine--tRNA ligase, putative 0.0082 0.0426 0.0125
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0169 0.1662 0.1662
Plasmodium vivax hypothetical protein, conserved 0.0103 0.0728 0.2448
Loa Loa (eye worm) hypothetical protein 0.0759 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1662 0.1662
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0169 0.1662 1
Echinococcus granulosus leucyl tRNA synthetase 0.0103 0.0728 0.0407
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0512 0.6511 1
Loa Loa (eye worm) hypothetical protein 0.0514 0.6541 0.6541
Loa Loa (eye worm) hypothetical protein 0.0514 0.6541 0.6541
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0082 0.0426 0.2561
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0759 1 1
Echinococcus granulosus valyl tRNA synthetase 0.0082 0.0426 0.0093
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0759 1 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0094 0.0597 0.0281
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0103 0.0728 0.2448
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0169 0.1662 1
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0103 0.0728 0.2448
Plasmodium falciparum leucine--tRNA ligase, putative 0.0103 0.0728 0.0543
Schistosoma mansoni isoleucine--tRNA ligase 0.0169 0.1662 0.1291
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0169 0.1662 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0588 0.7576 1
Giardia lamblia Isoleucyl-tRNA synthetase 0.0169 0.1662 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0169 0.1662 1
Mycobacterium tuberculosis Possible DNA glycosylase 0.0512 0.6511 1
Brugia malayi leucyl-tRNA synthetase 0.0103 0.0728 0.2962
Schistosoma mansoni isoleucine--tRNA ligase 0.0169 0.1662 0.1291
Loa Loa (eye worm) hypothetical protein 0.0124 0.1022 0.1022
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0124 0.1022 0.0711
Loa Loa (eye worm) hypothetical protein 0.0073 0.0303 0.0303
Toxoplasma gondii leucyl-tRNA synthetase 0.0103 0.0728 0.2962
Echinococcus multilocularis leucyl tRNA synthetase 0.0103 0.0728 0.0407
Leishmania major isoleucyl-tRNA synthetase, putative 0.0169 0.1662 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0169 0.1662 0.1373
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0169 0.1662 1
Echinococcus multilocularis valyl tRNA synthetase 0.0082 0.0426 0.0093
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0759 1 1
Onchocerca volvulus 0.0124 0.1022 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0089 0.0089
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0103 0.0728 0.4382
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0512 0.6511 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0169 0.1662 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0103 0.0728 0.0316
Treponema pallidum isoleucyl-tRNA synthetase 0.0169 0.1662 1
Toxoplasma gondii valyl-tRNA synthetase 0.0082 0.0426 0.068
Echinococcus granulosus valyl tRNA synthetase 0.0082 0.0426 0.0093
Giardia lamblia Valine-tRNA ligase 0.0082 0.0426 0.2142
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0082 0.0426 0.2142
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0124 0.1022 0.0711
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0512 0.6511 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0759 1 1
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0169 0.1662 0.2032
Brugia malayi Valyl-tRNA synthetase 0.0082 0.0426 0.068
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0512 0.6511 1
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0512 0.6511 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0169 0.1662 1
Brugia malayi isoleucyl-tRNA synthetase 0.0169 0.1662 1
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0058 0.0089 0.0533
Echinococcus multilocularis valyl tRNA synthetase 0.0082 0.0426 0.0093
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0103 0.0728 0.4066
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0169 0.1662 0.2148

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 16.9 uM Concentration that elicits 50% of its own maximum contractile response, in guinea pig ileum ChEMBL. 3346873
Emax (functional) = 0.16 Maximum contractile response relative to that elicited by carbachol, in guinea pig ileum ChEMBL. 3346873
EPMR (functional) = 145 Equipotent molar ratio relative to that of carbachol, which equals 1, in guinea pig ileum ChEMBL. 3346873
Kd (functional) = 15.6 uM Equilibrium dissociation constant of the compound muscarinic receptor complex, measured in guinea pig ileum ChEMBL. 3346873
Kd (functional) = 15.6 uM Equilibrium dissociation constant of the compound muscarinic receptor complex, measured in guinea pig ileum ChEMBL. 3346873
Relative efficacy (functional) = 0.003 Efficacy relative to that of carbachol, measured in guinea pig ileum ChEMBL. 3346873
Tremorolytic dose (functional) = 150 uM kg-1 Dose required to double the dose of oxotremorine inducing a predetermined (grade 2) tremor intensity in mice ChEMBL. 3346873
Tremorolytic dose (functional) = 150 uM kg-1 Dose required to double the dose of oxotremorine inducing a predetermined (grade 2) tremor intensity in mice ChEMBL. 3346873

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.