Detailed information for compound 994251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.345 | Formula: C20H19BrN2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Br
  • InChi: 1S/C20H19BrN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
  • InChiKey: DBVUOFUBNUOAKG-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

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_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 nAChR subunit (ShAR1-beta-like) 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
Brugia malayi Cation transporter family protein 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
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
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
Onchocerca volvulus 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
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus 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

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
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0128 0.0114
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0128 0.0128
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0128 0.0163
Onchocerca volvulus 0.0064 0.578 0.5725
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0128 0.0163
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0128 0.0163
Brugia malayi Cation transporter family protein 0.0015 0.0128 0.0128
Schistosoma mansoni jun-related protein 0.0066 0.6038 0.6038
Echinococcus granulosus Ankyrin 0.0014 0.0014 0.0018
Echinococcus granulosus jun protein 0.0081 0.7801 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0128 0.0114
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0128 0.0163
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0128 0.0163
Schistosoma mansoni hypothetical protein 0.0066 0.6038 0.6038
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0128 0.0128
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0128 0.0114
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0128 0.0128
Onchocerca volvulus 0.0101 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.9198 0.9197
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.6643 0.8515
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.6643 0.8515
Echinococcus multilocularis jun protein 0.0081 0.7801 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0128 0.0163
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0128 0.0163
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0128 0.0163
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Onchocerca volvulus 0.0101 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0128 0.0163
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0014 0.0014
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0128 0.0128
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0128 0.0163
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Onchocerca volvulus 0.0101 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0128 0.0163
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0128 0.0114
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0128 0.0128
Echinococcus granulosus nAChR subunit 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0128 0.0128
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0128 0.0163
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0128 0.0128
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0079 0.7543 0.754
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0128 0.0114
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0128 0.0128
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0128 0.0128
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0128 0.0163
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.7801 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0128 0.0163
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0128 0.0114
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0128 0.0163
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0128 0.0114
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0128 0.0128
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0128 0.0128
Brugia malayi bZIP transcription factor family protein 0.0081 0.7801 0.7801
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Brugia malayi hypothetical protein 0.0064 0.578 0.578
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Echinococcus multilocularis Ankyrin 0.0014 0.0014 0.0018
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.7801 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0128 0.0163
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Schistosoma mansoni nAChR subunit 0.0015 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Echinococcus multilocularis nAChR subunit 0.0015 0.0128 0.0163
Brugia malayi Cation transporter family protein 0.0015 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0015 0.0128 0.0114
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0128 0.0128
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0128 0.0163
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0128 0.0163
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0128 0.0128

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.6 uM Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay ChEMBL. 19419141
Efficacy (functional) = 20 % Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay relative to 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea ChEMBL. 19419141

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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