Detailed information for compound 914043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 611.774 | Formula: C36H45N5O4
  • H donors: 0 H acceptors: 3 LogP: 4.6 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]([C@H]1CC[C@H](O1)C[C@H](n1nnc(c1)C#CCOc1cccc(c1)c1ccccc1)C)C)N1CCN(CC1)CC1CCCO1
  • InChi: 1S/C36H45N5O4/c1-27(41-25-31(37-38-41)12-7-21-43-32-13-6-11-30(24-32)29-9-4-3-5-10-29)23-33-15-16-35(45-33)28(2)36(42)40-19-17-39(18-20-40)26-34-14-8-22-44-34/h3-6,9-11,13,24-25,27-28,33-35H,8,14-23,26H2,1-2H3/t27-,28-,33+,34?,35-/m1/s1
  • InChiKey: JLULSQWEXLKVJD-DDFZGCTMSA-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
Trypanosoma brucei histone deacetylase 1 0.0784 1 1
Echinococcus granulosus histone deacetylase 0.0715 0.9016 0.8951
Trypanosoma cruzi histone deacetylase, putative 0.0715 0.9016 0.8332
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0784 1 0.5
Brugia malayi Histone deacetylase family protein 0.0715 0.9016 0.9016
Trypanosoma brucei histone deacetylase 3 0.0715 0.9016 0.8332
Brugia malayi Histone deacetylase family protein 0.0715 0.9016 0.9016
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0784 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.0743 0.9413 0.9395
Onchocerca volvulus Histone deacetylase 10 homolog 0.0372 0.4101 0.5
Echinococcus granulosus histone deacetylase 8 0.0372 0.4101 0.3712
Loa Loa (eye worm) hypothetical protein 0.0372 0.4101 0.4101
Echinococcus multilocularis histone deacetylase 6 0.0715 0.9016 0.8986
Schistosoma mansoni histone deacetylase 4 5 0.0715 0.9016 0.8332
Toxoplasma gondii histone deacetylase HDAC4 0.0372 0.4101 0.1697
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0784 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0784 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0784 1 1
Echinococcus granulosus histone deacetylase 3 0.0784 1 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.4085 0.4085
Echinococcus multilocularis histone deacetylase 7 0.0715 0.9016 0.8986
Trypanosoma cruzi histone deacetylase 1, putative 0.0784 1 1
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0326 0.3443 0.3247
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0326 0.3443 0.3011
Trypanosoma cruzi histone deacetylase, putative 0.0715 0.9016 0.8332
Echinococcus granulosus histone deacetylase 6 0.0715 0.9016 0.8951
Brugia malayi histone deacetylase 1 (HD1) 0.0784 1 1
Echinococcus multilocularis histone deacetylase 1 0.0784 1 1
Brugia malayi sulfakinin receptor protein 0.0498 0.59 0.59
Brugia malayi histone deacetylase 11 0.0372 0.4101 0.4101
Giardia lamblia Histone deacetylase 0.0784 1 0.5
Echinococcus granulosus histone deacetylase 6 0.0743 0.9413 0.9374
Plasmodium vivax histone deacetylase 1, putative 0.0784 1 1
Toxoplasma gondii histone deacetylase HDAC5 0.0372 0.4101 0.1697
Loa Loa (eye worm) histone deacetylase 7A 0.0715 0.9016 0.9016
Plasmodium vivax histone deacetylase 2, putative 0.0715 0.9016 0.8332
Brugia malayi hypothetical protein 0.0498 0.59 0.59
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0715 0.9016 0.8615
Toxoplasma gondii histone deacetylase HDAC2 0.0784 1 1
Loa Loa (eye worm) histone deacetylase 11 0.0372 0.4101 0.4101
Leishmania major histone deacetylase, putative 0.0784 1 1
Loa Loa (eye worm) hypothetical protein 0.0784 1 1
Schistosoma mansoni histone deacetylase 0.0784 1 1
Loa Loa (eye worm) histone deacetylase 0.0715 0.9016 0.9016
Trypanosoma brucei histone deacetylase, putative 0.0715 0.9016 0.8332
Leishmania major histone deacetylase, putative 0.0784 1 1
Echinococcus multilocularis histone deacetylase 8 0.0372 0.4101 0.3924
Echinococcus multilocularis histone deacetylase 3 0.0784 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0715 0.9016 0.8332
Loa Loa (eye worm) hypothetical protein 0.0343 0.3688 0.3688
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Echinococcus multilocularis histone deacetylase 0.0715 0.9016 0.8986
Trypanosoma brucei histone deacetylase 4 0.0715 0.9016 0.8332
Trichomonas vaginalis histone deacetylase, putative 0.0784 1 0.5
Brugia malayi Histone deacetylase 1 0.0784 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0784 1 0.5
Echinococcus granulosus histone deacetylase 1 0.0784 1 1
Plasmodium vivax histone deacetylase, putative 0.0715 0.9016 0.8332
Echinococcus granulosus histone deacetylase 7 0.0715 0.9016 0.8951
Entamoeba histolytica histone deacetylase, putative 0.0784 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0715 0.9016 0.8332
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0129 0.0618 0.0338
Schistosoma mansoni histone deacetylase hda2 0.0743 0.9413 0.9005
Plasmodium falciparum histone deacetylase 1 0.0784 1 1
Echinococcus multilocularis histone deacetylase 6 0.0715 0.9016 0.8986
Schistosoma mansoni histone deacetylase 0.0784 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0784 1 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.59 0.59
Echinococcus granulosus histone deacetylase 6 0.0715 0.9016 0.8951

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli at 1 mM by almar blue dye reduction assay ChEMBL. 18585037
MIC (functional) = 290 ug ml-1 Antifungal activity against Cryptococcus neoformans at by almar blue dye reduction assay ChEMBL. 18585037
MIC (functional) = 290 ug ml-1 Antifungal activity against Saccharomyces cerevisiae by almar blue dye reduction assay ChEMBL. 18585037
MIC (functional) = 590 ug ml-1 Antifungal activity against Candida albicans by almar blue dye reduction assay ChEMBL. 18585037

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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