Detailed information for compound 1643436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.483 | Formula: C23H26FN5O2
  • H donors: 2 H acceptors: 3 LogP: 3.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)Nc1ccc(cc1)c1nnc(o1)NCCCN1CCCCC1
  • InChi: 1S/C23H26FN5O2/c24-19-7-4-6-18(16-19)21(30)26-20-10-8-17(9-11-20)22-27-28-23(31-22)25-12-5-15-29-13-2-1-3-14-29/h4,6-11,16H,1-3,5,12-15H2,(H,25,28)(H,26,30)
  • InChiKey: QFMZCKQBEUMUCY-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, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932

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 cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Carboxyl transferase domain containing protein 0.0336 0.9606 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0132 0.3035 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.0215 0.5715 1
Toxoplasma gondii pyruvate carboxylase 0.0132 0.3035 0.2839
Leishmania major carboxylase, putative 0.0132 0.3035 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0059 0.0668 0.5
Schistosoma mansoni pyruvate carboxylase 0.0132 0.3035 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0059 0.0668 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0132 0.3035 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0348 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0323 0.005
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0348 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.019 0.0198
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0252 0.6891 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.2001 0.2083
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0095 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0348 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0132 0.3035 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0132 0.3035 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0095 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0336 0.9606 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0047 0.0274 0.0085
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0132 0.3035 0.2839
Chlamydia trachomatis biotin carboxylase 0.012 0.2641 1
Mycobacterium ulcerans pyruvate carboxylase 0.0132 0.3035 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0132 0.3035 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0132 0.3035 0.29
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0132 0.3035 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0132 0.3035 0.2839
Trypanosoma brucei unspecified product 0.0087 0.1567 0.1329
Onchocerca volvulus 0.0101 0.2001 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0348 1 1
Onchocerca volvulus 0.0101 0.2001 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0132 0.3035 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 0.2001 0.1776
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0132 0.3035 0.2839
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0323 0.005
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0132 0.3035 0.5074
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0132 0.3035 1
Onchocerca volvulus 0.0101 0.2001 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0132 0.3035 0.29
Loa Loa (eye worm) hypothetical protein 0.0101 0.2001 0.2083
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0132 0.3035 0.5074
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0047 0.0274 0.0085
Loa Loa (eye worm) hypothetical protein 0.0094 0.1776 0.1849
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0132 0.3035 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0348 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0252 0.6891 0.5
Brugia malayi Cation transporter family protein 0.0101 0.2001 0.1923
Schistosoma mansoni acetyl-CoA carboxylase 0.0348 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 0.2001 0.1776

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.5 Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay ChEMBL. 22503248
IC50 (binding) = 5.1 Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay ChEMBL. 22503248

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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