Detailed information for compound 455873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.672 | Formula: C31H38N6O3
  • H donors: 5 H acceptors: 3 LogP: 3.83 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCc1ccc(cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)C(C)C
  • InChi: 1S/C31H38N6O3/c1-21(2)27(37-28(38)25-15-13-22(14-16-25)17-18-34-31(32)33)30(40)36-26(19-23-9-5-3-6-10-23)29(39)35-20-24-11-7-4-8-12-24/h3-16,21,26-27H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,38)(H4,32,33,34)/t26-,27-/m0/s1
  • InChiKey: NXTVKLBQGKVUEH-SVBPBHIXSA-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, ionotropic kainate 2 0.0043 0.0535 0.0531
Echinococcus granulosus glutamate receptor 2 0.0043 0.0535 0.0531
Loa Loa (eye worm) glutamate receptor 0.0179 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0561 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0043 0.0535 0.0531
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Brugia malayi Metabotropic glutamate receptor precursor. 0.0456 0.8077 1
Echinococcus multilocularis tyrosine kinase 0.0043 0.0535 0.0531
Loa Loa (eye worm) intermediate filament protein 0.0014 0.0005 0.0005
Loa Loa (eye worm) glutamate receptor 0.0456 0.8077 0.8077
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0043 0.0535 0.0531
Echinococcus granulosus GPCR family 3 C terminal 0.0074 0.1104 0.11
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0043 0.0535 0.0531
Leishmania major extracellular receptor, putative 0.0043 0.0535 0.5
Brugia malayi hypothetical protein 0.0043 0.0535 0.0658
Loa Loa (eye worm) hypothetical protein 0.0074 0.1104 0.1104
Schistosoma mansoni metabotropic glutamate receptor 0.0222 0.381 0.4131
Echinococcus granulosus receptor type guanylyl cyclase 0.0043 0.0535 0.0531
Echinococcus multilocularis receptor type guanylyl cyclase 0.0043 0.0535 0.0531
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0043 0.0535 0.0531
Echinococcus granulosus glutamate receptor 2 0.0043 0.0535 0.0531
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0043 0.0535 0.0535
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0043 0.0535 0.0531
Onchocerca volvulus 0.0043 0.0535 0.4829
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0382 0.6726 0.6724
Schistosoma mansoni metabotropic glutamate receptor 0.0382 0.6726 0.7295
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Schistosoma mansoni tyrosine kinase 0.0043 0.0535 0.0576
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0117 0.1886 0.1886
Schistosoma mansoni protein kinase 0.0043 0.0535 0.0576
Echinococcus granulosus nmda type glutamate receptor 0.0043 0.0535 0.0531
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0074 0.1104 0.1362
Brugia malayi metabotropic glutamate receptor type 2 0.0222 0.381 0.4714
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Schistosoma mansoni hypothetical protein 0.0074 0.1104 0.1193
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0519 0.9217 1
Entamoeba histolytica hypothetical protein 0.0043 0.0535 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0043 0.0535 0.0576
Trypanosoma cruzi extracellular receptor, putative 0.0043 0.0535 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0043 0.0535 0.0531
Echinococcus granulosus metabotropic glutamate receptor 2 0.0382 0.6726 0.6724
Loa Loa (eye worm) RGC/RGC protein kinase 0.0043 0.0535 0.0535
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0117 0.1886 0.1886
Echinococcus multilocularis GPCR, family 3, C terminal 0.0074 0.1104 0.11
Loa Loa (eye worm) hypothetical protein 0.0043 0.0535 0.0535
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0043 0.0535 0.4829
Echinococcus multilocularis nmda type glutamate receptor 0.0043 0.0535 0.0531
Onchocerca volvulus Poor gastrulation protein homolog 0.0074 0.1104 1
Brugia malayi Receptor family ligand binding region containing protein 0.0117 0.1886 0.2331
Loa Loa (eye worm) hypothetical protein 0.0014 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0043 0.0535 0.0576
Echinococcus granulosus atrial natriuretic peptide receptor 0.0043 0.0535 0.0531
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0043 0.0535 0.0531
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0413 0.7294 0.903
Brugia malayi Guanylyl cyclase protein 23 0.0043 0.0535 0.0658
Loa Loa (eye worm) RGC/RGC protein kinase 0.0043 0.0535 0.0535
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0561 1 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0074 0.1104 1
Echinococcus multilocularis glutamate receptor 2 0.0043 0.0535 0.0531
Brugia malayi Receptor family ligand binding region containing protein 0.0043 0.0535 0.0658
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0043 0.0535 0.0658
Echinococcus granulosus tyrosine kinase 0.0043 0.0535 0.0531
Echinococcus multilocularis glutamate receptor 2 0.0043 0.0535 0.0531
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0043 0.0535 0.0531
Loa Loa (eye worm) hypothetical protein 0.0117 0.1886 0.1886
Onchocerca volvulus 0.0043 0.0535 0.4829
Loa Loa (eye worm) RGC/RGC protein kinase 0.0043 0.0535 0.0535
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0014 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 120 uM Inhibition of Akt after 1 hr by fluorescence polarization assay ChEMBL. 17276059
IC50 (binding) = 120 uM Inhibition of Akt after 1 hr by fluorescence polarization assay ChEMBL. 17276059

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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