Detailed information for compound 939469

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.135 | Formula: C19H25Br2Cl2N3O
  • H donors: 0 H acceptors: 0 LogP: 6.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1CO/N=C/c1cc[n+](cc1)CCC[N+](C)(C)C)Cl.[Br-].[Br-]
  • InChi: 1S/C19H25Cl2N3O.2BrH/c1-24(2,3)13-5-10-23-11-8-16(9-12-23)14-22-25-15-17-18(20)6-4-7-19(17)21;;/h4,6-9,11-12,14H,5,10,13,15H2,1-3H3;2*1H/q+2;;/p-2/b22-14+;;
  • InChiKey: ARZDFCDMGLGYPJ-JYFUHLDJSA-L  


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 dishevelled 0.001 0.0061 0.0061
Onchocerca volvulus Glucosylceramidase homolog 0.0195 0.3469 0.9364
Brugia malayi hypothetical protein 0.001 0.0061 0.0054
Schistosoma mansoni ras GTP exchange factor 0.0007 0.0007 0.0007
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.0009 0.003 0.0023
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3662 0.6837
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0009 0.003 0.0024
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0318 0.5742 0.5924
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.003 0.003
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0061 0.0056
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Onchocerca volvulus 0.001 0.0061 0.0146
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0061 0.0056
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Toxoplasma gondii exonuclease III APE 0.0022 0.0271 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0061 0.0054
Brugia malayi DIX domain containing protein 0.001 0.0061 0.0054
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0061 0.0056
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0007 0.0007 0.0007
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0061 0.0056
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0271 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0297 0.5354 0.5351
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0208 0.3704 1
Schistosoma mansoni serine/threonine protein kinase 0.0318 0.5744 0.5744
Schistosoma mansoni dishevelled 0.001 0.0061 0.0061
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0271 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0549 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0271 0.0461
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0054
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Brugia malayi N-terminal motif family protein 0.0208 0.3704 0.37
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0271 0.5
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0061 0.0061
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0271 0.5
Schistosoma mansoni regulator of G protein signaling 0.001 0.0061 0.0061
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.001 0.0061 0.0146
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0271 0.0265
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0061 0.0056
Echinococcus multilocularis neuropeptide s receptor 0.0532 0.9687 1
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0061 0.0056
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0318 0.5744 0.5927
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0061 0.0054
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.003 0.003
Schistosoma mansoni ap endonuclease 0.0022 0.0271 0.0271
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0061 0.0056
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0061 0.0056
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0007 0.0007
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.3662 0.6837
Entamoeba histolytica protein kinase, putative 0.0318 0.5744 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0297 0.5354 0.5351
Schistosoma mansoni ap endonuclease 0.0022 0.0271 0.0271
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0007 0.0007
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0271 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.003 0.003
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Schistosoma mansoni dep domain containing protein 0.001 0.0061 0.0061
Toxoplasma gondii hypothetical protein 0.001 0.0061 0.1276
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0271 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0271 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0271 0.0495
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0061 0.0054
Echinococcus granulosus cGMP dependent protein kinase 1 0.0009 0.003 0.0024
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0061 0.0056
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0271 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0318 0.5742 0.5924
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Brugia malayi Egg laying defective protein 4 0.0009 0.003 0.0023
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0061 0.0056
Echinococcus granulosus cGMP dependent protein kinase 1 0.0009 0.003 0.0024
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0009 0.003 0.0024
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0271 0.0273
Echinococcus granulosus neuropeptide s receptor 0.0532 0.9687 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0271 0.0495
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0054
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0271 0.0273
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Echinococcus granulosus cGMP dependent protein kinase 0.0009 0.003 0.0024
Loa Loa (eye worm) hypothetical protein 0.001 0.0061 0.0054
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0061 0.0061
Brugia malayi hypothetical protein 0.001 0.0061 0.0054
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0271 0.0265
Echinococcus multilocularis neuropeptide receptor A26 0.0532 0.9687 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0271 0.5
Echinococcus multilocularis expressed conserved protein 0.0009 0.003 0.0024
Loa Loa (eye worm) hypothetical protein 0.0208 0.3704 0.37
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0061 0.0054
Echinococcus granulosus neuropeptide receptor A26 0.0532 0.9687 1
Entamoeba histolytica protein kinase, putative 0.0318 0.5744 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0271 1
Schistosoma mansoni serine/threonine protein kinase 0.0549 1 1
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0061 0.0054
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0271 0.5
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0318 0.5744 0.5927
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.3469 0.6475
Trichomonas vaginalis glucosylceramidase, putative 0.0297 0.5354 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 25 uM Reduction of dissociation rate of [3H]-N-methylscopolamine ([3H]-NMS) from muscarinic acetylcholne receptor M2 of pig heart ChEMBL. 8182702

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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