Detailed information for compound 1734415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.743 | Formula: C31H52O2
  • H donors: 2 H acceptors: 2 LogP: 8.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)C
  • InChi: 1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1
  • InChiKey: FJXNINQGUTYPNE-DLJSKDEVSA-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
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.4098 1 0.5
Echinococcus multilocularis histone deacetylase 0.0809 0.0794 0.2808
Echinococcus granulosus histone deacetylase 3 0.1536 0.2829 1
Echinococcus granulosus histone deacetylase 7 0.0809 0.0794 0.2808
Plasmodium falciparum histone deacetylase 1 0.1536 0.2829 1
Giardia lamblia Histone deacetylase 0.1536 0.2829 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.3757 0.9044 0.5
Loa Loa (eye worm) histone deacetylase 1 0.1536 0.2829 0.2829
Brugia malayi histone deacetylase 3 (HD3) 0.1536 0.2829 1
Toxoplasma gondii histone deacetylase HDAC2 0.1536 0.2829 1
Echinococcus granulosus histone deacetylase 6 0.0809 0.0794 0.2808
Trypanosoma brucei histone deacetylase 1 0.1536 0.2829 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1536 0.2829 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.0794 0.2808
Loa Loa (eye worm) histone deacetylase 0.0809 0.0794 0.0794
Leishmania major histone deacetylase, putative 0.1536 0.2829 1
Schistosoma mansoni d-amino acid oxidase 0.4098 1 1
Loa Loa (eye worm) hypothetical protein 0.1536 0.2829 0.2829
Echinococcus granulosus histone deacetylase 1 0.1536 0.2829 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0525 0 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.0794 0.2808
Schistosoma mansoni histone deacetylase 4 5 0.0809 0.0794 0.0794
Brugia malayi Histone deacetylase family protein 0.0809 0.0794 0.2808
Echinococcus granulosus histone deacetylase 0.0809 0.0794 0.2808
Loa Loa (eye worm) histone deacetylase 3 0.1536 0.2829 0.2829
Echinococcus multilocularis histone deacetylase 6 0.0859 0.0933 0.3299
Plasmodium vivax histone deacetylase 1, putative 0.1536 0.2829 1
Echinococcus multilocularis histone deacetylase 6 0.0809 0.0794 0.2808
Trypanosoma brucei histone deacetylase 3 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0809 0.0794 0.0794
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0809 0.0794 0.0794
Toxoplasma gondii histone deacetylase HDAC3 0.1536 0.2829 1
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.0794 0.2808
Echinococcus granulosus histone deacetylase 6 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.1536 0.2829 1
Plasmodium vivax histone deacetylase 2, putative 0.0809 0.0794 0.2808
Toxoplasma gondii histone deacetylase HDAC1 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1536 0.2829 0.5
Schistosoma mansoni histone deacetylase 0.1536 0.2829 0.2829
Echinococcus multilocularis histone deacetylase 1 0.1536 0.2829 1
Trypanosoma brucei histone deacetylase 4 0.0809 0.0794 0.2808
Trypanosoma brucei histone deacetylase, putative 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Plasmodium vivax histone deacetylase, putative 0.0809 0.0794 0.2808
Entamoeba histolytica histone deacetylase, putative 0.1536 0.2829 0.5
Brugia malayi Histone deacetylase family protein 0.0809 0.0794 0.2808
Leishmania major histone deacetylase, putative 0.1536 0.2829 1
Echinococcus multilocularis histone deacetylase 7 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1536 0.2829 0.5
Echinococcus multilocularis histone deacetylase 3 0.1536 0.2829 1
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Echinococcus multilocularis histone deacetylase 6 0.0809 0.0794 0.2808
Trichomonas vaginalis histone deacetylase, putative 0.1536 0.2829 0.5
Schistosoma mansoni histone deacetylase hda2 0.0859 0.0933 0.0933
Echinococcus granulosus histone deacetylase 6 0.0859 0.0933 0.3299
Schistosoma mansoni histone deacetylase 0.1536 0.2829 0.2829
Mycobacterium ulcerans D-amino acid oxidase Aao 0.4098 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.1536 0.2829 1
Brugia malayi Histone deacetylase 1 0.1536 0.2829 1
Brugia malayi histone deacetylase 1 (HD1) 0.1536 0.2829 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 uM Cytotoxicity against human HT-29 cells ChEMBL. 23301897
ED50 (binding) > 20 uM Inhibition of NF-kappaB p65 (unknown origin) by ELISA ChEMBL. 23301897

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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