Detailed information for compound 1783348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 816.899 | Formula: C41H52N8O10
  • H donors: 3 H acceptors: 10 LogP: 10.6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1cc(ccc1N/N=C(/[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC/C(=N\Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/C1(C)C)C(=O)O)\C)[N+](=O)[O-]
  • InChi: 1S/C41H52N8O10/c1-23(42-43-28-10-7-24(46(52)53)21-30(28)48(56)57)26-13-18-41(36(50)51)20-19-39(5)27(35(26)41)9-12-33-38(4)16-15-34(37(2,3)32(38)14-17-40(33,39)6)45-44-29-11-8-25(47(54)55)22-31(29)49(58)59/h7-8,10-11,21-22,26-27,32-33,35,43-44H,9,12-20H2,1-6H3,(H,50,51)/b42-23+,45-34+/t26-,27+,32-,33+,35+,38-,39+,40+,41-/m0/s1
  • InChiKey: HCJHRSNQBXHLCY-STUOVWTLSA-N  


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
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.4074 0.9837 1
Loa Loa (eye worm) hypothetical protein 0.4074 0.9837 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0398 0.0746 0.0759
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0096 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.4074 0.9837 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0271 0.0432 0.0439
Schistosoma mansoni metabotropic glutamate receptor 0.0158 0.0151 0.0151
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0293 0.0486 0.0494
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0368 0.0671 0.0671
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0271 0.0432 0.0439
Loa Loa (eye worm) hypothetical protein 0.0398 0.0746 0.0759
Loa Loa (eye worm) glutamate receptor 0.0127 0.0076 0.0077
Schistosoma mansoni metabotropic glutamate receptor 0.0271 0.0432 0.0432
Loa Loa (eye worm) glutamate receptor 0.0323 0.0562 0.0571
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0398 0.0746 0.0759
Brugia malayi metabotropic glutamate receptor type 2 0.0158 0.0151 0.0154
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.4074 0.9837 1
Onchocerca volvulus 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4074 0.9837 1
Brugia malayi Protein kinase domain containing protein 0.4074 0.9837 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0323 0.0562 0.0571

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Cytotoxicity against human 8505C cells assessed as cell viability after 96 hrs by SRB assay ChEMBL. 23973824

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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