Detailed information for compound 1633059

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 776.993 | Formula: C43H68O12
  • H donors: 3 H acceptors: 6 LogP: 5.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@]3([C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C(C)(C)C)O)O)C
  • InChi: 1S/C43H68O12/c1-22-11-16-43(51-20-22)23(2)31-28(55-43)18-27-25-17-30(44)42(49)19-24(12-15-41(42,10)26(25)13-14-40(27,31)9)52-35-33(46)34(54-37(48)39(6,7)8)32(45)29(53-35)21-50-36(47)38(3,4)5/h22-29,31-35,45-46,49H,11-21H2,1-10H3/t22-,23+,24+,25-,26+,27+,28+,29-,31+,32-,33-,34+,35-,40+,41-,42+,43-/m1/s1
  • InChiKey: GQJAVNXRISRYFU-BJOQRNHMSA-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 0.0423 0.655 0.3214
Loa Loa (eye worm) hypothetical protein 0.0423 0.655 0.7152
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Leishmania major histone deacetylase, putative 0.0522 0.9158 1
Echinococcus granulosus histone deacetylase 3 0.0423 0.655 0.2636
Echinococcus multilocularis histone deacetylase 6 0.0522 0.9158 0.8203
Toxoplasma gondii histone deacetylase HDAC2 0.0423 0.655 0.3214
Brugia malayi Histone deacetylase family protein 0.0522 0.9158 1
Echinococcus granulosus histone deacetylase 6 0.0522 0.9158 0.8203
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Trypanosoma brucei histone deacetylase 3 0.0522 0.9158 1
Echinococcus granulosus histone deacetylase 6 0.0522 0.9158 0.8203
Schistosoma mansoni histone deacetylase 4 5 0.0522 0.9158 0.8203
Trypanosoma cruzi histone deacetylase, putative 0.0522 0.9158 1
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Schistosoma mansoni histone deacetylase 0.0423 0.655 0.2636
Toxoplasma gondii histone deacetylase HDAC1 0.0522 0.9158 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0423 0.655 0.3214
Loa Loa (eye worm) hypothetical protein 0.0377 0.5315 0.5803
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Giardia lamblia Histone deacetylase 0.0423 0.655 0.5
Echinococcus multilocularis histone deacetylase 6 0.0522 0.9158 0.8203
Loa Loa (eye worm) histone deacetylase 1 0.0423 0.655 0.7152
Schistosoma mansoni histone deacetylase 4 5 0.0522 0.9158 0.8203
Loa Loa (eye worm) histone deacetylase 0.0522 0.9158 1
Echinococcus multilocularis histone deacetylase 6 0.0553 1 1
Entamoeba histolytica histone deacetylase, putative 0.0423 0.655 0.5
Plasmodium falciparum histone deacetylase 2 0.0522 0.9158 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0423 0.655 0.5
Echinococcus multilocularis histone deacetylase 7 0.0522 0.9158 0.8203
Echinococcus granulosus histone deacetylase 1 0.0423 0.655 0.2636
Loa Loa (eye worm) histone deacetylase 7A 0.0522 0.9158 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0377 0.5315 0.5
Plasmodium falciparum histone deacetylase, putative 0.0522 0.9158 1
Echinococcus granulosus histone deacetylase 0.0522 0.9158 0.8203
Plasmodium vivax histone deacetylase 1, putative 0.0423 0.655 0.3214
Trypanosoma brucei histone deacetylase, putative 0.0522 0.9158 1
Echinococcus multilocularis histone deacetylase 1 0.0423 0.655 0.2636
Trypanosoma brucei histone deacetylase 4 0.0522 0.9158 1
Brugia malayi histone deacetylase 3 (HD3) 0.0423 0.655 0.3214
Trypanosoma cruzi histone deacetylase 1, putative 0.0423 0.655 0.3214
Echinococcus granulosus histone deacetylase 7 0.0522 0.9158 0.8203
Trypanosoma cruzi histone deacetylase, putative 0.0522 0.9158 1
Brugia malayi Histone deacetylase 1 0.0423 0.655 0.3214
Plasmodium vivax histone deacetylase, putative 0.0522 0.9158 1
Echinococcus multilocularis histone deacetylase 3 0.0423 0.655 0.2636
Toxoplasma gondii histone deacetylase HDAC3 0.0423 0.655 0.3214
Brugia malayi Histone deacetylase family protein 0.0522 0.9158 1
Echinococcus multilocularis histone deacetylase 0.0522 0.9158 0.8203
Brugia malayi histone deacetylase 1 (HD1) 0.0423 0.655 0.3214
Leishmania major histone deacetylase, putative 0.0522 0.9158 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0423 0.655 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0423 0.655 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0522 0.9158 1
Plasmodium vivax histone deacetylase 2, putative 0.0522 0.9158 1
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Schistosoma mansoni histone deacetylase hda2 0.0553 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0423 0.655 0.7152
Trichomonas vaginalis histone deacetylase, putative 0.0423 0.655 0.5
Loa Loa (eye worm) histone deacetylase 11 0.0377 0.5315 0.5803
Schistosoma mansoni histone deacetylase 0.0423 0.655 0.2636

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.1 uM Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 22405922

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22405922

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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