Detailed information for compound 214958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.507 | Formula: C24H30N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccccc1C(=O)OCC1CCCN(C1)CCCc1ccccc1
  • InChi: 1S/C24H30N2O3/c1-19(27)25-23-14-6-5-13-22(23)24(28)29-18-21-12-8-16-26(17-21)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,21H,7-8,11-12,15-18H2,1H3,(H,25,27)
  • InChiKey: KTFDVFAZYXCZBS-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 3 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, alpha 3 (neuronal) 505 aa 486 aa 34.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.003 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.003 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0201 0.6587 1
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0201 0.6587 1
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0201 0.6587 0.6587
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.029 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.003 0 0.5
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0201 0.6587 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.029 1 1
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.029 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0201 0.6587 0.6587
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0201 0.6587 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0201 0.6587 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.003 0 0.5
Schistosoma mansoni nAChR subunit 0.003 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.6587 0.6587
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0201 0.6587 1
Onchocerca volvulus Putative nachr subunit 0.0201 0.6587 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.26 Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942
IC50 (functional) = 5.37 Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942
IC50 (functional) = 8.4 uM Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion ChEMBL. 15203153
IC50 (functional) = 8.4 uM Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion ChEMBL. 15203153

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

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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