Detailed information for compound 1828047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.613 | Formula: C33H40BrFN6
  • H donors: 1 H acceptors: 0 LogP: 6.65 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)CCN1[C@@H](CCCCN2C[C@H](N(C2=N)CCc2cccc(c2)Br)Cc2ccccc2)CNC1=N
  • InChi: 1S/C33H40BrFN6/c34-28-12-6-10-26(20-28)16-19-41-31(22-25-8-2-1-3-9-25)24-39(33(41)37)17-5-4-14-30-23-38-32(36)40(30)18-15-27-11-7-13-29(35)21-27/h1-3,6-13,20-21,30-31,37H,4-5,14-19,22-24H2,(H2,36,38)/t30-,31+/m0/s1
  • InChiKey: KETHCTYCUDJRDS-IOWSJCHKSA-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
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni alpha-amylase 0.022 1 1
Onchocerca volvulus 0.0023 0 0.5
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0053 0.1519 0.1519
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0053 0.1519 0.1519
Mycobacterium leprae Putative uncharacterized protein ML2045 0.022 1 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.022 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1519 0.5
Toxoplasma gondii glycosyltransferase 0.0053 0.1519 0.5
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.022 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0053 0.1519 0.5
Schistosoma mansoni alpha-amylase 0.022 1 1
Onchocerca volvulus 0.0023 0 0.5
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.022 1 1
Trichomonas vaginalis amylase, putative 0.0053 0.1519 0.5
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0053 0.1519 0.1519
Echinococcus multilocularis alpha glucosidase 0.022 1 1
Schistosoma mansoni hypothetical protein 0.0053 0.1519 0.1519
Onchocerca volvulus 0.0023 0 0.5
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0053 0.1519 0.5
Schistosoma mansoni alpha-amylase 0.022 1 1
Loa Loa (eye worm) alpha amylase 0.022 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0053 0.1519 0.5
Schistosoma mansoni starch branching enzyme II 0.0053 0.1519 0.1519
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Onchocerca volvulus Putative nachr subunit 0.0023 0 0.5
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0053 0.1519 0.1519
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.022 1 1
Onchocerca volvulus 0.0023 0 0.5
Chlamydia trachomatis glycogen hydrolase 0.0053 0.1519 0.5
Trichomonas vaginalis starch branching enzyme II, putative 0.0053 0.1519 0.5
Trichomonas vaginalis amylase, putative 0.0053 0.1519 0.5
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0053 0.1519 0.1519
Loa Loa (eye worm) alpha amylase 0.022 1 1
Trichomonas vaginalis amylase, putative 0.0053 0.1519 0.5
Trichomonas vaginalis amylase, putative 0.0053 0.1519 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0053 0.1519 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1519 0.1519
Schistosoma mansoni alpha-amylase 0.022 1 1
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0053 0.1519 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Onchocerca volvulus 0.0023 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Schistosoma mansoni alpha-amylase 0.022 1 1
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.022 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0053 0.1519 0.5
Echinococcus granulosus alpha glucosidase 0.022 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.8 uM Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis ChEMBL. 24274400
Ki (binding) = 20.4 uM Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis ChEMBL. 24274400

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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