Detailed information for compound 1771917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.371 | Formula: C17H23F3N2O4
  • H donors: 2 H acceptors: 3 LogP: 0.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COCC[C@H]1C[C@@H]1c1cncc(c1)O[C@H]1CNCC1
  • InChi: 1S/C15H22N2O2.C2HF3O2/c1-18-5-3-11-7-15(11)12-6-14(10-17-8-12)19-13-2-4-16-9-13;3-2(4,5)1(6)7/h6,8,10-11,13,15-16H,2-5,7,9H2,1H3;(H,6,7)/t11-,13+,15-;/m0./s1
  • InChiKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N  


Substructure search Similarity search

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 Neuronal acetylcholine receptor; alpha3/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha2/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 510 aa 38.6 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 532 aa 24.2 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 500 aa 33.8 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 481 aa 38.0 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 41.4 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 509 aa 40.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 502 aa 34.7 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor; alpha3/beta2   500 aa 486 aa 24.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor; alpha3/beta2   500 aa 511 aa 40.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 492 aa 39.8 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 521 aa 40.1 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 508 aa 34.3 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 30.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 507 aa 37.9 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 487 aa 34.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 491 aa 37.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 516 aa 42.1 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 32.8 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 477 aa 39.2 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 524 aa 38.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis D-amino acid dehydrogenase 0.0067 0.0089 0.5
Schistosoma mansoni NAD dehydrogenase 0.0067 0.0089 0.0089
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0067 0.0089 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0067 0.0089 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0067 0.0089 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0801 1 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0067 0.0089 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0067 0.0089 0.0089
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0067 0.0089 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0067 0.0089 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0067 0.0089 0.5
Brugia malayi cDNA sequence BC016226 0.0067 0.0089 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0067 0.0089 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0067 0.0089 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0067 0.0089 0.0089
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0067 0.0089 1
Schistosoma mansoni fad oxidoreductase 0.0067 0.0089 0.0089
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0067 0.0089 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0067 0.0089 0.5
Leishmania major hypothetical protein, conserved 0.0067 0.0089 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0089 0.0089
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0067 0.0089 0.5
Toxoplasma gondii hypothetical protein 0.0067 0.0089 0.5
Brugia malayi RE18450p 0.0067 0.0089 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0067 0.0089 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0067 0.0089 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0067 0.0089 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0067 0.0089 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0067 0.0089 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0067 0.0089 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0067 0.0089 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0067 0.0089 0.0089
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0067 0.0089 1
Onchocerca volvulus Putative fad oxidoreductase 0.0067 0.0089 1
Schistosoma mansoni d-amino acid oxidase 0.0801 1 1
Leishmania major hypothetical protein, conserved 0.0067 0.0089 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0067 0.0089 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0067 0.0089 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0067 0.0089 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0067 0.0089 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0801 1 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0067 0.0089 1
Schistosoma mansoni fad oxidoreductase 0.0067 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0067 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0067 0.0089 0.0089
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0067 0.0089 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0735 0.9099 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 50 % Displacement of [3H]Epibatidine from rat alpha3beta4 nACHR at 10 uM by liquid scintillation counting analysis relative to control ChEMBL. 23734673
Activity (binding) < 50 % Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR at 10 uM by liquid scintillation counting analysis relative to control ChEMBL. 23734673
Ki (binding) = 6.1 nM Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis ChEMBL. 23734673
Ki (binding) = 40.7 nM Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis ChEMBL. 23734673
Ki (binding) = 90.9 nM Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis ChEMBL. 23734673
Ki (binding) = 191.5 nM Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis ChEMBL. 23734673

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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