Detailed information for compound 917343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 731.783 | Formula: C36H47F2N5O9
  • H donors: 5 H acceptors: 7 LogP: 3.27 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C(C(=O)NCC(=O)OCc1ccccc1)(F)F)C)C)[C@H](OCc1ccccc1)C)NC(=O)C)C
  • InChi: 1S/C36H47F2N5O9/c1-7-21(2)29(42-25(6)44)33(48)43-30(24(5)51-19-26-14-10-8-11-15-26)34(49)41-23(4)32(47)40-22(3)31(46)36(37,38)35(50)39-18-28(45)52-20-27-16-12-9-13-17-27/h8-17,21-24,29-30H,7,18-20H2,1-6H3,(H,39,50)(H,40,47)(H,41,49)(H,42,44)(H,43,48)/t21-,22-,23-,24+,29-,30-/m0/s1
  • InChiKey: PWVCNMWONDIKRP-UQDRVJQASA-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
Loa Loa (eye worm) hypothetical protein 0.0279 0.5449 0.5449
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5
Echinococcus granulosus histone deacetylase 7 0.0327 0.8127 0.5885
Trypanosoma brucei histone deacetylase 3 0.0327 0.8127 1
Trypanosoma cruzi ion transport protein, putative 0.0306 0.6921 0.5497
Echinococcus multilocularis histone deacetylase 0.0327 0.8127 0.5885
Trypanosoma cruzi histone deacetylase, putative 0.0327 0.8127 1
Loa Loa (eye worm) histone deacetylase 1 0.0279 0.5449 0.5449
Loa Loa (eye worm) histone deacetylase 0.0327 0.8127 0.8127
Echinococcus granulosus histone deacetylase 6 0.0327 0.8127 0.5885
Trypanosoma cruzi histone deacetylase, putative 0.0327 0.8127 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5449 0.5
Trypanosoma brucei histone deacetylase, putative 0.0327 0.8127 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0471 0.0471
Schistosoma mansoni histone deacetylase 4 5 0.0327 0.8127 0.5885
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5449 0.5
Leishmania major histone deacetylase, putative 0.0327 0.8127 1
Echinococcus multilocularis histone deacetylase 6 0.0327 0.8127 0.5885
Entamoeba histolytica histone deacetylase, putative 0.0279 0.5449 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5
Schistosoma mansoni histone deacetylase hda2 0.0327 0.8127 0.5885
Echinococcus multilocularis histone deacetylase 6 0.0327 0.8127 0.5885
Brugia malayi Histone deacetylase family protein 0.0327 0.8127 1
Leishmania major histone deacetylase, putative 0.0327 0.8127 1
Leishmania major ion transport protein-like protein 0.0306 0.6921 0.5497
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5449 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0327 0.8127 1
Echinococcus granulosus histone deacetylase 6 0.0327 0.8127 0.5885
Plasmodium falciparum histone deacetylase 2 0.0327 0.8127 1
Loa Loa (eye worm) histone deacetylase 3 0.0279 0.5449 0.5449
Schistosoma mansoni histone deacetylase 4 5 0.0327 0.8127 0.5885
Schistosoma mansoni calcium-activated potassium channel 0.0361 1 1
Giardia lamblia Histone deacetylase 0.0279 0.5449 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0327 0.8127 1
Plasmodium vivax histone deacetylase, putative 0.0327 0.8127 1
Plasmodium falciparum histone deacetylase, putative 0.0327 0.8127 1
Echinococcus multilocularis histone deacetylase 6 0.0327 0.8127 0.5885
Echinococcus multilocularis histone deacetylase 7 0.0327 0.8127 0.5885
Echinococcus granulosus histone deacetylase 6 0.0327 0.8127 0.5885
Plasmodium vivax histone deacetylase 2, putative 0.0327 0.8127 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0471 0.0471
Loa Loa (eye worm) hypothetical protein 0.0361 1 1
Brugia malayi Histone deacetylase family protein 0.0327 0.8127 1
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0327 0.8127 0.8127
Schistosoma mansoni calcium-activated potassium channel 0.0343 0.9022 0.7852
Schistosoma mansoni hypothetical protein 0.0361 1 1
Trypanosoma cruzi ion transport protein, putative 0.0306 0.6921 0.5497
Trypanosoma brucei histone deacetylase 4 0.0327 0.8127 1
Echinococcus granulosus histone deacetylase 0.0327 0.8127 0.5885
Echinococcus multilocularis small conductance calcium activated potassium 0.0361 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5449 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 uM Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1by fluorimetric assay ChEMBL. 24909083
Inhibition (binding) = 59 % Inhibition of Plasmodium falciparum serine protease subtilisin-like protease 1 at 100 uM by fluorimetric assay ChEMBL. 24909083

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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