Detailed information for compound 283355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.56 | Formula: C26H36O7
  • H donors: 0 H acceptors: 1 LogP: 4.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C[C@H](c1ccccc1)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2(C([C@H]1C)CC[C@H]4C)OO3
  • InChi: 1S/C26H36O7/c1-5-28-22(27)15-21(18-9-7-6-8-10-18)29-23-17(3)20-12-11-16(2)19-13-14-25(4)31-24(30-23)26(19,20)33-32-25/h6-10,16-17,19-21,23-24H,5,11-15H2,1-4H3/t16-,17-,19+,20?,21-,23+,24-,25-,26-/m1/s1
  • InChiKey: FPEQFAHPKQUFAG-CIYIZRMJSA-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
Toxoplasma gondii histone deacetylase HDAC2 0.0389757 0.313941 0.881119
Echinococcus granulosus histone deacetylase 6 0.0407664 0.331536 0.331536
Toxoplasma gondii histone deacetylase HDAC1 0.0407664 0.331536 1
Trypanosoma cruzi histone deacetylase, putative 0.0407664 0.331536 1
Brugia malayi histone deacetylase 1 (HD1) 0.0389757 0.313941 0.946928
Loa Loa (eye worm) hypothetical protein 0.0159213 0.0874144 0.263665
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0403219 0.327169 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0389757 0.313941 0.946928
Onchocerca volvulus Histone deacetylase 10 homolog 0.0257033 0.18353 1
Leishmania major histone deacetylase, putative 0.0407664 0.331536 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0257033 0.18353 0.539842
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Giardia lamblia Histone deacetylase 0.0389757 0.313941 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0169532 0.0975529 0.294245
Plasmodium vivax histone deacetylase, putative 0.0407664 0.331536 1
Echinococcus multilocularis histone deacetylase 0.0407664 0.331536 0.331536
Loa Loa (eye worm) prolyl oligopeptidase 0.0169532 0.0975529 0.294245
Loa Loa (eye worm) histone deacetylase 7A 0.0407664 0.331536 1
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0389757 0.313941 0.946928
Echinococcus multilocularis histone deacetylase 6 0.0416246 0.339969 0.339969
Schistosoma mansoni histone deacetylase 0.0389757 0.313941 0.92344
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0389757 0.313941 0.5
Schistosoma mansoni histone deacetylase 0.0389757 0.313941 0.92344
Loa Loa (eye worm) histone deacetylase 11 0.0257033 0.18353 0.553574
Plasmodium falciparum histone deacetylase 2 0.0407664 0.331536 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0403219 0.327169 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0407664 0.331536 1
Schistosoma mansoni histone deacetylase hda2 0.0416246 0.339969 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0169532 0.0975529 0.286946
Echinococcus multilocularis histone deacetylase 1 0.0389757 0.313941 0.313941
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.108798 1 1
Loa Loa (eye worm) histone deacetylase 0.0407664 0.331536 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0389757 0.313941 0.881119
Entamoeba histolytica histone deacetylase, putative 0.0389757 0.313941 0.5
Echinococcus granulosus histone deacetylase 6 0.0416246 0.339969 0.339969
Echinococcus granulosus histone deacetylase 8 0.0257033 0.18353 0.18353
Echinococcus granulosus histone deacetylase 6 0.0407664 0.331536 0.331536
Echinococcus multilocularis histone deacetylase 6 0.0407664 0.331536 0.331536
Toxoplasma gondii histone deacetylase HDAC3 0.0389757 0.313941 0.881119
Echinococcus granulosus histone deacetylase 7 0.0407664 0.331536 0.331536
Brugia malayi Histone deacetylase family protein 0.0407664 0.331536 1
Echinococcus multilocularis histone deacetylase 7 0.0407664 0.331536 0.331536
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0169532 0.0975529 0.0975529
Echinococcus multilocularis histone deacetylase 8 0.0257033 0.18353 0.18353
Trypanosoma cruzi histone deacetylase, putative 0.0407664 0.331536 1
Echinococcus granulosus histone deacetylase 0.0407664 0.331536 0.331536
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0169532 0.0975529 0.531537
Schistosoma mansoni histone deacetylase 4 5 0.0407664 0.331536 0.975195
Echinococcus granulosus histone deacetylase 1 0.0389757 0.313941 0.313941
Treponema pallidum penicillin-binding protein (pbp-1) 0.0403219 0.327169 1
Brugia malayi Histone deacetylase family protein 0.0407664 0.331536 1
Loa Loa (eye worm) hypothetical protein 0.0150631 0.0789813 0.238228
Loa Loa (eye worm) hypothetical protein 0.0257033 0.18353 0.553574
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0389757 0.313941 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0389757 0.313941 0.881119
Schistosoma mansoni histone deacetylase hda2 0.0257033 0.18353 0.539842
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0285046 0.211055 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0389757 0.313941 0.946928
Plasmodium falciparum histone deacetylase, putative 0.0407664 0.331536 1
Schistosoma mansoni histone deacetylase 4 5 0.0407664 0.331536 0.975195
Brugia malayi histone deacetylase 11 0.0257033 0.18353 0.553574
Echinococcus multilocularis histone deacetylase 6 0.0407664 0.331536 0.331536
Loa Loa (eye worm) hypothetical protein 0.0389757 0.313941 0.946928
Plasmodium vivax histone deacetylase 1, putative 0.0389757 0.313941 0.881119
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.108798 1 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0285046 0.211055 1
Brugia malayi Histone deacetylase 1 0.0389757 0.313941 0.946928
Echinococcus multilocularis histone deacetylase 3 0.0389757 0.313941 0.313941
Leishmania major histone deacetylase, putative 0.0407664 0.331536 1
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Trypanosoma brucei histone deacetylase 4 0.0407664 0.331536 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0169532 0.0975529 0.0975529
Trypanosoma brucei histone deacetylase 3 0.0407664 0.331536 1
Plasmodium vivax histone deacetylase 2, putative 0.0407664 0.331536 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0285046 0.211055 0.5
Trypanosoma brucei histone deacetylase, putative 0.0407664 0.331536 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0389757 0.313941 0.5
Echinococcus granulosus histone deacetylase 3 0.0389757 0.313941 0.313941
Trichomonas vaginalis histone deacetylase, putative 0.0389757 0.313941 0.5
Trypanosoma brucei histone deacetylase 1 0.0389757 0.313941 0.881119

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2134 ng ml-1 In vitro antimalarial activity against P. falciparum W-2 (Indo china clone) of human malaria. ChEMBL. 7877142
IC50 (functional) = 0.2134 ng ml-1 In vitro antimalarial activity against P. falciparum W-2 (Indo china clone) of human malaria. ChEMBL. 7877142
IC50 (functional) = 0.4957 ng ml-1 In vitro antimalarial activity against P. falciparum D-6 (Sierra leone I clone) of human malaria. ChEMBL. 7877142
IC50 (functional) = 0.4957 ng ml-1 In vitro antimalarial activity against P. falciparum D-6 (Sierra leone I clone) of human malaria. ChEMBL. 7877142

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 7877142

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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