Detailed information for compound 286847

Basic information

Technical information
  • TDR Targets ID: 286847
  • Name: 2-[3,5-dibromo-4-[3-(carbonocyanidoylamino)pr opoxy]phenyl]ethylazanium
  • MW: 406.093 | Formula: C13H16Br2N3O2+
  • H donors: 2 H acceptors: 2 LogP: 2.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [NH3+]CCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C#N
  • InChi: 1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19)/p+1
  • InChiKey: VLXGYEMZRIGDRH-UHFFFAOYSA-O  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3,5-dibromo-4-[3-(carbonocyanidoylamino)propoxy]phenyl]ethylammonium

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
Echinococcus granulosus acetylcholinesterase 0.0707 0.0331 0.0331
Echinococcus granulosus epidermal growth factor receptor 0.3911 0.2134 0.2134
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.211 0.112 0.112
Loa Loa (eye worm) carboxylesterase 0.0707 0.0331 0.155
Echinococcus granulosus tyrosine protein kinase Fyn 0.0202 0.0046 0.0046
Echinococcus granulosus tyrosine protein kinase Fyn 0.0202 0.0046 0.0046
Echinococcus multilocularis epidermal growth factor receptor 0.3911 0.2134 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0202 0.0046 0.0046
Entamoeba histolytica fatty acid elongase, putative 0.0779 0.0371 1
Onchocerca volvulus 0.012 0 0.5
Echinococcus granulosus insulin receptor 0.1262 0.0643 0.0643
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0202 0.0046 0.0216
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0202 0.0046 0.0216
Brugia malayi Carboxylesterase family protein 0.0707 0.0331 0.155
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0202 0.0046 0.0046
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0202 0.0046 0.0046
Entamoeba histolytica fatty acid elongase, putative 0.0779 0.0371 1
Echinococcus granulosus tyrosine kinase 0.0166 0.0026 0.0026
Echinococcus granulosus tyrosine protein kinase Btk29A 0.1425 0.0735 0.0735
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0166 0.0026 0.0123
Schistosoma mansoni tyrosine kinase 0.1262 0.0643 0.3015
Echinococcus granulosus tyrosine protein kinase Src42A 0.0202 0.0046 0.0046
Echinococcus multilocularis tyrosine protein kinase Blk 0.0166 0.0026 0.0123
Brugia malayi protein-tyrosine kinase 0.0166 0.0026 0.0123
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5998 0.3308 1
Echinococcus granulosus epidermal growth factor receptor 0.211 0.112 0.112
Echinococcus multilocularis tyrosine protein kinase Srms 0.0166 0.0026 0.0123
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0202 0.0046 0.0216
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.5998 0.3308 1
Schistosoma mansoni tyrosine kinase 0.211 0.112 0.525
Echinococcus granulosus insulin growth factor 1 receptor beta 0.1262 0.0643 0.0643
Loa Loa (eye worm) hypothetical protein 0.0707 0.0331 0.155
Loa Loa (eye worm) TK protein kinase 0.0166 0.0026 0.0123
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0202 0.0046 0.0216
Entamoeba histolytica fatty acid elongase, putative 0.0779 0.0371 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0707 0.0331 0.155
Loa Loa (eye worm) TK protein kinase 0.013 0.0006 0.0027
Schistosoma mansoni tyrosine kinase 0.3911 0.2134 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.1425 0.0735 0.3444
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0202 0.0046 0.0216
Loa Loa (eye worm) acetylcholinesterase 1 0.0707 0.0331 0.155
Schistosoma mansoni tyrosine kinase 0.0202 0.0046 0.0216
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.5998 0.3308 0.5
Brugia malayi Carboxylesterase family protein 0.0707 0.0331 0.155
Echinococcus multilocularis acetylcholinesterase 0.0707 0.0331 0.155
Brugia malayi Immunoglobulin I-set domain containing protein 0.0135 0.0009 0.0042
Echinococcus granulosus tyrosine protein kinase Blk 0.0166 0.0026 0.0026
Loa Loa (eye worm) SRC-1 0.0202 0.0046 0.0216
Brugia malayi Protein kinase domain containing protein 0.1262 0.0643 0.3015
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.012 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0707 0.0331 0.155
Entamoeba histolytica fatty acid elongase, putative 0.0779 0.0371 1
Brugia malayi SRC-1 0.0202 0.0046 0.0216
Onchocerca volvulus 0.012 0 0.5
Schistosoma mansoni tyrosine kinase 0.2069 0.1097 0.5142
Echinococcus multilocularis carboxylesterase 5A 0.0707 0.0331 0.155
Echinococcus granulosus tyrosine protein kinase Src42A 0.0125 0.0003 0.0003
Entamoeba histolytica fatty acid elongase, putative 0.0779 0.0371 1
Onchocerca volvulus 0.012 0 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.3911 0.2134 1
Schistosoma mansoni tyrosine kinase 0.211 0.112 0.525
Echinococcus multilocularis tyrosine protein kinase HCK 0.013 0.0006 0.0027
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0202 0.0046 0.0216
Echinococcus granulosus tyrosine protein kinase Fyn 0.0202 0.0046 0.0046
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0125 0.0003 0.0015
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5998 0.3308 1
Onchocerca volvulus 0.012 0 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.5998 0.3308 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.5998 0.3308 0.5
Schistosoma mansoni tyrosine kinase 0.2069 0.1097 0.5142
Echinococcus multilocularis insulin receptor 0.1262 0.0643 0.3015
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0202 0.0046 0.0216
Onchocerca volvulus 0.012 0 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.1262 0.0643 0.3015
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0202 0.0046 0.0216
Echinococcus granulosus tyrosine protein kinase Src64B 0.0202 0.0046 0.0046
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.5998 0.3308 1
Schistosoma mansoni tyrosine kinase 0.1262 0.0643 0.3015
Echinococcus granulosus tyrosine protein kinase HCK 0.013 0.0006 0.0006
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.5998 0.3308 0.5
Echinococcus granulosus acetylcholinesterase 0.0707 0.0331 0.0331
Trichomonas vaginalis spcc417.12 protein, putative 0.012 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0707 0.0331 0.0331
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1725 0.0903 0.0903
Loa Loa (eye worm) hypothetical protein 0.0707 0.0331 0.155
Brugia malayi Furin-like cysteine rich region family protein 0.3911 0.2134 1
Schistosoma mansoni tyrosine kinase 0.139 0.0715 0.335
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.1262 0.0643 0.3015
Echinococcus multilocularis 0.1205 0.0611 0.2862
Echinococcus multilocularis epidermal growth factor receptor 0.211 0.112 0.525
Schistosoma mansoni tyrosine kinase 0.2069 0.1097 0.5142
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0202 0.0046 0.0216
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0166 0.0026 0.0026
Schistosoma mansoni tyrosine kinase 0.0202 0.0046 0.0216
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0135 0.0009 0.0042

Activities

Activity type Activity value Assay description Source Reference
Growth (functional) = 7 % Tested for growth inhibition against human MCF-7 breast cancer cell line at 100 microM ChEMBL. 11859011
Growth (functional) = 39 % Tested for growth inhibition against human SF-268 CNS cancer cell line at 100 microM ChEMBL. 11859011
Growth (functional) = 82 % Tested for growth inhibition against human NCI-H460 lung cancer cell line at 100 microM ChEMBL. 11859011

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.