Detailed information for compound 1778526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.506 | Formula: C24H32O8
  • H donors: 1 H acceptors: 5 LogP: 2.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@@H]1COC(=O)/C/1=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)C(=O)O)OC(=O)C
  • InChi: 1S/C24H32O8/c1-13-6-9-19-23(4,11-10-20(32-15(3)26)24(19,5)22(28)29)17(13)8-7-16-18(31-14(2)25)12-30-21(16)27/h7,17-20H,1,6,8-12H2,2-5H3,(H,28,29)/b16-7+/t17-,18-,19+,20-,23+,24+/m1/s1
  • InChiKey: QFWYXLHFEAGTLC-IYJNERKHSA-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
Echinococcus granulosus histone deacetylase 6 0.0433 0.0142 0.0142
Schistosoma mansoni histone deacetylase hda2 0.0453 0.0173 0.0173
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1096 0.1159 0.5
Entamoeba histolytica histone deacetylase, putative 0.1096 0.1159 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0433 0.0142 0.1224
Schistosoma mansoni histone deacetylase 4 5 0.0433 0.0142 0.0142
Brugia malayi Histone deacetylase family protein 0.0433 0.0142 0.0142
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Plasmodium vivax histone deacetylase 1, putative 0.1096 0.1159 1
Loa Loa (eye worm) histone deacetylase 1 0.1096 0.1159 0.1159
Trypanosoma cruzi histone deacetylase, putative 0.0433 0.0142 0.1224
Loa Loa (eye worm) hypothetical protein 0.1517 0.1805 0.1805
Schistosoma mansoni hypothetical protein 0.0822 0.0739 0.0739
Loa Loa (eye worm) histone deacetylase 7A 0.0433 0.0142 0.0142
Echinococcus multilocularis histone deacetylase 6 0.0433 0.0142 0.0142
Loa Loa (eye worm) histone deacetylase 3 0.1096 0.1159 0.1159
Schistosoma mansoni Protein orai-1 0.6854 1 1
Echinococcus granulosus stromal interaction molecule 1 0.1517 0.1805 0.1805
Echinococcus multilocularis calcium release activated calcium channel 0.6854 1 1
Brugia malayi Histone deacetylase 1 0.1096 0.1159 0.1159
Echinococcus multilocularis histone deacetylase 7 0.0433 0.0142 0.0142
Onchocerca volvulus Histone deacetylase 10 homolog 0.0341 0 0.5
Echinococcus granulosus calcium release activated calcium channel 0.6854 1 1
Schistosoma mansoni histone deacetylase 0.1096 0.1159 0.1159
Trypanosoma brucei histone deacetylase, putative 0.0433 0.0142 0.1224
Trypanosoma brucei histone deacetylase 1 0.1096 0.1159 1
Echinococcus granulosus histone deacetylase 1 0.1096 0.1159 0.1159
Trypanosoma brucei histone deacetylase 3 0.0433 0.0142 0.1224
Loa Loa (eye worm) hypothetical protein 0.1096 0.1159 0.1159
Echinococcus multilocularis histone deacetylase 6 0.0433 0.0142 0.0142
Leishmania major histone deacetylase, putative 0.1096 0.1159 1
Schistosoma mansoni hypothetical protein 0.0695 0.0543 0.0543
Echinococcus multilocularis stromal interaction molecule 1 0.1517 0.1805 0.1805
Giardia lamblia Histone deacetylase 0.1096 0.1159 0.5
Echinococcus granulosus histone deacetylase 3 0.1096 0.1159 0.1159
Trypanosoma cruzi histone deacetylase 1, putative 0.1096 0.1159 1
Echinococcus granulosus histone deacetylase 6 0.0453 0.0173 0.0173
Trypanosoma cruzi histone deacetylase, putative 0.0433 0.0142 0.1224
Schistosoma mansoni histone deacetylase 4 5 0.0433 0.0142 0.0142
Toxoplasma gondii histone deacetylase HDAC1 0.0433 0.0142 0.1224
Echinococcus multilocularis histone deacetylase 6 0.0453 0.0173 0.0173
Brugia malayi histone deacetylase 1 (HD1) 0.1096 0.1159 0.1159
Echinococcus multilocularis histone deacetylase 0.0433 0.0142 0.0142
Trypanosoma brucei histone deacetylase 4 0.0433 0.0142 0.1224
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Brugia malayi hypothetical protein 0.1517 0.1805 0.1805
Plasmodium falciparum histone deacetylase 1 0.1096 0.1159 1
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Plasmodium vivax histone deacetylase, putative 0.0433 0.0142 0.1224
Trypanosoma cruzi histone deacetylase 1, putative 0.1096 0.1159 1
Echinococcus granulosus histone deacetylase 7 0.0433 0.0142 0.0142
Toxoplasma gondii histone deacetylase HDAC3 0.1096 0.1159 1
Trichomonas vaginalis histone deacetylase, putative 0.1096 0.1159 0.5
Schistosoma mansoni Protein orai-1 0.6854 1 1
Echinococcus multilocularis histone deacetylase 1 0.1096 0.1159 0.1159
Echinococcus granulosus histone deacetylase 0.0433 0.0142 0.0142
Brugia malayi Histone deacetylase family protein 0.0433 0.0142 0.0142
Schistosoma mansoni histone deacetylase 0.1096 0.1159 0.1159
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1096 0.1159 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0433 0.0142 0.1224
Loa Loa (eye worm) hypothetical protein 0.6854 1 1
Leishmania major histone deacetylase, putative 0.1096 0.1159 1
Toxoplasma gondii histone deacetylase HDAC2 0.1096 0.1159 1
Echinococcus granulosus histone deacetylase 6 0.0433 0.0142 0.0142
Brugia malayi histone deacetylase 3 (HD3) 0.1096 0.1159 0.1159
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1096 0.1159 0.5
Echinococcus multilocularis histone deacetylase 3 0.1096 0.1159 0.1159
Loa Loa (eye worm) histone deacetylase 0.0433 0.0142 0.0142

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 4.1 uM Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs by MTS assay ChEMBL. 23628335

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23628335

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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