Detailed information for compound 168950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.435 | Formula: C27H28BrN3O
  • H donors: 1 H acceptors: 1 LogP: 5.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1n(cc[n+]1Cc1ccccc1)CCC(c1ccccc1)(c1ccccc1)C(=O)N.[Br-]
  • InChi: 1S/C27H27N3O.BrH/c1-22-29(19-20-30(22)21-23-11-5-2-6-12-23)18-17-27(26(28)31,24-13-7-3-8-14-24)25-15-9-4-10-16-25;/h2-16,19-20H,17-18,21H2,1H3,(H-,28,31);1H
  • InChiKey: IINWRTQESLEBPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 0.0029 0.0021 0.0022
Leishmania major C-8 sterol isomerase-like protein 0.2938 1 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.2938 1 0.5
Echinococcus granulosus hypothetical protein 0.078 0.2598 0.2659
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.0021
Brugia malayi Serotonin receptor 0.0528 0.1732 0.1732
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0029 0.0021 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0029 0.0021 0.0022
Onchocerca volvulus 0.0029 0.0021 0.0022
Onchocerca volvulus 0.0029 0.0021 0.0022
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.0021
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0551 0.1814 0.1856
Echinococcus multilocularis conserved hypothetical protein 0.0758 0.2521 0.258
Loa Loa (eye worm) serotonin transporter b 0.0169 0.0501 0.0501
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0169 0.0501 0.0513
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Toxoplasma gondii hypothetical protein 0.0029 0.0021 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0029 0.0021 0.0022
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0012 0.0012
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Schistosoma mansoni sodium-dependent amino acid transporter 0.0029 0.0021 0.0022
Brugia malayi hypothetical protein 0.0029 0.0021 0.0021
Echinococcus multilocularis serotonin transporter 0.0169 0.0501 0.0513
Schistosoma mansoni sodium/chloride dependent transporter 0.0029 0.0021 0.0022
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0012 0.0012
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Loa Loa (eye worm) hypothetical protein 0.2938 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0012 0.0012
Loa Loa (eye worm) solute carrier family 6 member 4 0.0169 0.0501 0.0501
Loa Loa (eye worm) norepinephrine transporter 0.0169 0.0501 0.0501
Echinococcus multilocularis vesicular acetylcholine transporter 0.2872 0.9772 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2938 1 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0029 0.0021 0.0022
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Echinococcus granulosus sodium and chloride dependent glycine 0.0029 0.0021 0.0022
Echinococcus multilocularis sodium and chloride dependent glycine 0.0029 0.0021 0.0022
Schistosoma mansoni vesicular acetylcholine transporter 0.2872 0.9772 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0029 0.0021 0.0022
Echinococcus granulosus tm gpcr rhodopsin 0.0551 0.1814 0.1856
Plasmodium vivax amine transporter, putative 0.0029 0.0021 0.5
Plasmodium falciparum amino acid transporter, putative 0.0029 0.0021 0.5
Onchocerca volvulus 0.0169 0.0501 0.0513
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2872 0.9772 0.9772
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0029 0.0021 0.0022
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2872 0.9772 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0029 0.0021 0.0022
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0169 0.0501 0.0501
Plasmodium falciparum transporter, putative 0.0029 0.0021 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.2872 0.9772 0.9772
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.0021
Toxoplasma gondii hypothetical protein 0.0029 0.0021 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0029 0.0021 0.0022
Onchocerca volvulus 0.0029 0.0021 0.0022
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.1408 0.4751 0.4751
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0029 0.0021 0.0022
Schistosoma mansoni sodium/chloride dependent transporter 0.0029 0.0021 0.0022
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0021 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Echinococcus granulosus vesicular acetylcholine transporter 0.2872 0.9772 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0029 0.0021 0.0022
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0169 0.0501 0.0501
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Echinococcus granulosus serotonin transporter 0.0169 0.0501 0.0513
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0029 0.0021 0.0022
Treponema pallidum sodium- and chloride- dependent transporter 0.0169 0.0501 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0029 0.0021 0.0021
Schistosoma mansoni sodium/chloride dependent transporter 0.0169 0.0501 0.0513
Loa Loa (eye worm) hypothetical protein 0.0169 0.0501 0.0501
Loa Loa (eye worm) hypothetical protein 0.0169 0.0501 0.0501
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0029 0.0021 0.0021

Activities

Activity type Activity value Assay description Source Reference
Kb (binding) = 4.96 nM Antimuscarinic activity against muscarinic acetylcholine M3-receptor in guinea pig ileum ChEMBL. 10571164
Kb (binding) = 4.96 nM Antimuscarinic activity against muscarinic acetylcholine M3-receptor in guinea pig ileum ChEMBL. 10571164
Kb (binding) = 66.8 nM Antimuscarinic activity against muscarinic acetylcholine M2-receptor in guinea pig atria ChEMBL. 10571164
Kb (binding) = 66.8 nM Antimuscarinic activity against muscarinic acetylcholine M2-receptor in guinea pig atria ChEMBL. 10571164
Ratio (binding) = 13.5 Selectivity ratio between Kb values of M2-receptor (atria) and M3-receptor (ileum) ChEMBL. 10571164

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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