Detailed information for compound 1828049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.66 | Formula: C32H47BrN6
  • H donors: 1 H acceptors: 0 LogP: 7.47 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCN1[C@@H](CCCCN2C[C@H](N(C2=N)CCc2cccc(c2)Br)Cc2ccccc2)CNC1=N
  • InChi: 1S/C32H47BrN6/c1-2-3-4-5-10-20-38-29(24-36-31(38)34)17-9-11-19-37-25-30(23-26-13-7-6-8-14-26)39(32(37)35)21-18-27-15-12-16-28(33)22-27/h6-8,12-16,22,29-30,35H,2-5,9-11,17-21,23-25H2,1H3,(H2,34,36)/t29-,30+/m0/s1
  • InChiKey: KJWRUZWDWGKWLC-XZWHSSHBSA-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
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor; alpha3/beta4   499 aa 476 aa 39.1 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.5 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 546 aa 26.0 %
Echinococcus granulosus acetylcholine receptor subunit beta 1 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 523 aa 35.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 509 aa 42.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 500 aa 33.0 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 517 aa 36.0 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 488 aa 32.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 44.2 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 493 aa 41.6 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 478 aa 32.4 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 40.4 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 477 aa 36.9 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 508 aa 40.4 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 493 aa 38.5 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 507 aa 25.2 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 489 aa 33.9 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 520 aa 41.9 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 549 aa 24.0 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 538 aa 24.9 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 521 aa 42.8 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 514 aa 26.1 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 485 aa 38.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 44.2 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor; alpha3/beta4   499 aa 500 aa 29.2 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 477 aa 36.9 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 516 aa 42.8 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 478 aa 28.7 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 485 aa 32.8 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 42.4 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.1134 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.0319 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0319 1 0.5
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0076 0.1134 0.1134
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0076 0.1134 0.1134
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Schistosoma mansoni alpha-amylase 0.0319 1 1
Onchocerca volvulus 0.0045 0 0.5
Trichomonas vaginalis amylase, putative 0.0076 0.1134 0.5
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0319 1 1
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0076 0.1134 0.5
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni alpha-amylase 0.0319 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Toxoplasma gondii glycosyltransferase 0.0076 0.1134 0.5
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0319 1 1
Schistosoma mansoni alpha-amylase 0.0319 1 1
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0076 0.1134 0.5
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0076 0.1134 0.1134
Echinococcus multilocularis alpha glucosidase 0.0319 1 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0076 0.1134 0.1134
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Loa Loa (eye worm) alpha amylase 0.0319 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Schistosoma mansoni starch branching enzyme II 0.0076 0.1134 0.1134
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0076 0.1134 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis starch branching enzyme II, putative 0.0076 0.1134 0.5
Chlamydia trachomatis glycogen hydrolase 0.0076 0.1134 0.5
Onchocerca volvulus 0.0045 0 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0319 1 1
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0076 0.1134 0.1134
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Onchocerca volvulus Putative nachr subunit 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.1134 0.1134
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0076 0.1134 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis amylase, putative 0.0076 0.1134 0.5
Loa Loa (eye worm) alpha amylase 0.0319 1 1
Trichomonas vaginalis amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis amylase, putative 0.0076 0.1134 0.5
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0076 0.1134 0.1134
Echinococcus granulosus alpha glucosidase 0.0319 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.0319 1 1
Onchocerca volvulus 0.0045 0 0.5
Schistosoma mansoni alpha-amylase 0.0319 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1134 0.5
Onchocerca volvulus 0.0045 0 0.5
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0076 0.1134 0.5
Schistosoma mansoni alpha-amylase 0.0319 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.5 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) = 14.4 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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