Detailed information for compound 310826

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 652.738 | Formula: C33H44N6O8
  • H donors: 7 H acceptors: 7 LogP: 0.78 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC1CN[C@H](C1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C)Cc1ccccc1)C(C)C)CC(=O)N
  • InChi: 1S/C33H44N6O8/c1-19(2)28(39-31(44)26(16-27(34)41)37-29(42)24-15-23(40)17-35-24)32(45)38-25(14-21-10-6-4-7-11-21)30(43)36-20(3)33(46)47-18-22-12-8-5-9-13-22/h4-13,19-20,23-26,28,35,40H,14-18H2,1-3H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,45)(H,39,44)/t20-,23?,24-,25-,26-,28-/m0/s1
  • InChiKey: NAYFYGBWEAVNSM-HQOWZMHFSA-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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0327 0.148
Brugia malayi hypothetical protein 0.0036 0.0145 0.0178
Loa Loa (eye worm) histone deacetylase 0.0042 0.0231 0.0344
Leishmania major histone deacetylase, putative 0.0042 0.0231 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.1519 0.1394
Schistosoma mansoni histone deacetylase hda2 0.0042 0.0231 0.0582
Echinococcus granulosus geminin 0.0169 0.1897 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0327 0.064
Echinococcus multilocularis geminin 0.0169 0.1897 0.1778
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0171 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0273 0.3265 0.3166
Schistosoma mansoni hypothetical protein 0.0169 0.1897 0.9319
Loa Loa (eye worm) hypothetical protein 0.0185 0.2115 0.6169
Trypanosoma cruzi histone deacetylase, putative 0.0042 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.3026 0.8988
Plasmodium falciparum histone deacetylase 2 0.0042 0.0231 1
Echinococcus multilocularis histone deacetylase 6 0.0042 0.0231 0.0087
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0216 0.5
Leishmania major histone deacetylase, putative 0.0042 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0231 0.0344
Loa Loa (eye worm) hypothetical protein 0.0042 0.0231 0.0344
Plasmodium vivax histone deacetylase, putative 0.0042 0.0231 1
Echinococcus multilocularis histone deacetylase 6 0.0042 0.0231 0.0087
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0025 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0145 0.0131
Trypanosoma cruzi histone deacetylase, putative 0.0042 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.3353 1
Trypanosoma brucei histone deacetylase 3 0.0042 0.0231 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.1519 1
Echinococcus granulosus histone deacetylase 0.0042 0.0231 0.0492
Echinococcus multilocularis histone deacetylase 0.0042 0.0231 0.0087
Schistosoma mansoni histone deacetylase 4 5 0.0042 0.0231 0.0582
Brugia malayi Histone deacetylase family protein 0.0042 0.0231 0.0794
Trypanosoma brucei histone deacetylase, putative 0.0042 0.0231 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0042 0.0231 0.0582
Brugia malayi Histone deacetylase family protein 0.0042 0.0231 0.0794
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0179 0.2027 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0327 0.064
Schistosoma mansoni hypothetical protein 0.0036 0.0145 0.0131
Loa Loa (eye worm) histone deacetylase 7A 0.0042 0.0231 0.0344
Loa Loa (eye worm) acetyltransferase 0.014 0.1519 0.4326
Trypanosoma brucei histone deacetylase 4 0.0042 0.0231 0.5
Echinococcus granulosus histone deacetylase 7 0.0042 0.0231 0.0492
Echinococcus granulosus histone deacetylase 6 0.0042 0.0231 0.0492
Echinococcus granulosus histone deacetylase 6 0.0042 0.0231 0.0492
Trypanosoma cruzi histone deacetylase, putative 0.0042 0.0231 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0171 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0025 0 0.5
Plasmodium falciparum histone deacetylase, putative 0.0042 0.0231 1
Toxoplasma gondii histone deacetylase HDAC1 0.0042 0.0231 1
Plasmodium vivax histone deacetylase 2, putative 0.0042 0.0231 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.1519 0.7335
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.1467 0.7545
Echinococcus multilocularis histone deacetylase 6 0.0042 0.0231 0.0087
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0216 0.5
Echinococcus granulosus histone deacetylase 6 0.0042 0.0231 0.0492
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0327 0.148
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0216 0.0403
Echinococcus multilocularis histone deacetylase 7 0.0042 0.0231 0.0087
Schistosoma mansoni hypothetical protein 0.0169 0.1897 0.9319

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 56 uM Inhibition of native form of chicken MLCK (myosin light chain kinase) ChEMBL. 2308147

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.

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