Detailed information for compound 939936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.682 | Formula: C27H54BrN9
  • H donors: 6 H acceptors: 1 LogP: -0.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 3
  • SMILES: N1CCNCCCN(CCNCCC1)Cc1ccnc(c1)CN1CCNCCCNCCNCCC1.Br
  • InChi: 1S/C27H53N9.BrH/c1-6-28-13-15-30-10-3-19-35(21-17-32-8-1)24-26-5-12-34-27(23-26)25-36-20-4-11-31-16-14-29-7-2-9-33-18-22-36;/h5,12,23,28-33H,1-4,6-11,13-22,24-25H2;1H
  • InChiKey: HVCOKJJJNPDXPS-UHFFFAOYSA-N  

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
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0089 0.0491 0.0448
Echinococcus multilocularis glutamate receptor 2 0.0089 0.0491 0.0448
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0089 0.0491 0.0448
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0491 0.0491
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0023 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0242 0.1848 0.1848
Brugia malayi Metabotropic glutamate receptor precursor. 0.0946 0.8067 1
Brugia malayi Receptor family ligand binding region containing protein 0.0242 0.1848 0.2248
Echinococcus granulosus GPCR family 3 C terminal 0.0153 0.1062 0.1022
Echinococcus multilocularis tyrosine kinase 0.0089 0.0491 0.0448
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0491 0.0448
Schistosoma mansoni tyrosine kinase 0.0089 0.0491 0.0454
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0491 0.0448
Trypanosoma cruzi extracellular receptor, putative 0.0089 0.0491 0.5
Echinococcus granulosus glutamate receptor 2 0.0089 0.0491 0.0448
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Loa Loa (eye worm) hypothetical protein 0.0242 0.1848 0.1848
Entamoeba histolytica hypothetical protein 0.0089 0.0491 0.5
Echinococcus granulosus atrial natriuretic peptide receptor 0.0089 0.0491 0.0448
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Brugia malayi hypothetical protein 0.0089 0.0491 0.0556
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0491 0.0491
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0242 0.1848 0.1848
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0491 0.0491
Echinococcus granulosus nmda type glutamate receptor 0.0089 0.0491 0.0448
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0023 0.5
Schistosoma mansoni protein kinase 0.0089 0.0491 0.0454
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0153 0.1062 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0491 0.0448
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0857 0.7281 0.902
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Loa Loa (eye worm) glutamate receptor 0.0946 0.8067 0.8067
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0491 0.0448
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0491 0.0448
Loa Loa (eye worm) hypothetical protein 0.1164 1 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0153 0.1062 0.1268
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0491 0.0448
Schistosoma mansoni metabotropic glutamate receptor 0.0792 0.671 0.726
Echinococcus granulosus receptor type guanylyl cyclase 0.0089 0.0491 0.0448
Echinococcus granulosus tyrosine kinase 0.0089 0.0491 0.0448
Echinococcus multilocularis receptor type guanylyl cyclase 0.0089 0.0491 0.0448
Echinococcus granulosus glutamate receptor 2 0.0089 0.0491 0.0448
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1075 0.9214 1
Schistosoma mansoni metabotropic glutamate receptor 0.0461 0.3781 0.4054
Loa Loa (eye worm) hypothetical protein 0.0153 0.1062 0.1062
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0792 0.671 0.6695
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0089 0.0491 0.0448
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0089 0.0491 0.0556
Echinococcus multilocularis GPCR, family 3, C terminal 0.0153 0.1062 0.1022
Schistosoma mansoni tyrosine kinase 0.0089 0.0491 0.0454
Schistosoma mansoni glutamate receptor NMDA 0.0089 0.0491 0.0454
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0089 0.0491 0.0491
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Onchocerca volvulus Poor gastrulation protein homolog 0.0153 0.1062 1
Loa Loa (eye worm) glutamate receptor 0.0372 0.2994 0.2994
Echinococcus multilocularis nmda type glutamate receptor 0.0089 0.0491 0.0448
Echinococcus multilocularis glutamate receptor 2 0.0089 0.0491 0.0448
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Echinococcus granulosus metabotropic glutamate receptor 2 0.0792 0.671 0.6695
Schistosoma mansoni hypothetical protein 0.0153 0.1062 0.1079
Brugia malayi metabotropic glutamate receptor type 2 0.0461 0.3781 0.4657
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Brugia malayi Guanylyl cyclase protein 23 0.0089 0.0491 0.0556
Loa Loa (eye worm) hypothetical protein 0.0089 0.0491 0.0491
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1164 1 1
Brugia malayi Receptor family ligand binding region containing protein 0.0089 0.0491 0.0556
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0045 0.0045
Leishmania major extracellular receptor, putative 0.0089 0.0491 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 17 uM Concentration required to reduce the viability of mock infected cells by 50% ChEMBL. 8568797

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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