Detailed information for compound 1596471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.215 | Formula: C10H14O6
  • H donors: 2 H acceptors: 4 LogP: -1.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1C=C(COC(=O)C)C(=O)[C@@H]([C@H]1O)O
  • InChi: 1S/C10H14O6/c1-5(11)16-4-6-3-7(15-2)9(13)10(14)8(6)12/h3,7,9-10,13-14H,4H2,1-2H3/t7-,9-,10-/m0/s1
  • InChiKey: VIYYZYCLMFHOMO-HGNGGELXSA-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 voltage gated potassium channel 0.0063 0.0271 0.0271
Loa Loa (eye worm) histone deacetylase 1 0.0783 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0063 0.0271 0.0271
Entamoeba histolytica histone deacetylase, putative 0.0783 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0063 0.0271 0.0271
Plasmodium falciparum histone deacetylase 1 0.0783 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0394 0.4743 0.4743
Schistosoma mansoni histone deacetylase 0.0783 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0065 0.0291 0.0291
Echinococcus granulosus histone deacetylase 7 0.0394 0.4743 0.4743
Echinococcus multilocularis histone deacetylase 8 0.0264 0.2977 0.2977
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Trypanosoma brucei histone deacetylase 1 0.0783 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0239 0.2641 0.2641
Schistosoma mansoni histone deacetylase 1 2 3 0.0264 0.2977 0.2977
Loa Loa (eye worm) hypothetical protein 0.0138 0.1278 0.1278
Brugia malayi Histone deacetylase 1 0.0783 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0783 1 1
Echinococcus granulosus histone deacetylase 1 0.0783 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0783 1 1
Brugia malayi histone deacetylase 11 0.0264 0.2977 0.2977
Echinococcus multilocularis histone deacetylase 6 0.0394 0.4743 0.4743
Echinococcus granulosus histone deacetylase 6 0.0402 0.484 0.484
Brugia malayi Histone deacetylase family protein 0.0394 0.4743 0.4743
Loa Loa (eye worm) histone deacetylase 0.0394 0.4743 0.4743
Giardia lamblia Histone deacetylase 0.0783 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0394 0.4743 0.4743
Plasmodium vivax histone deacetylase, putative 0.0394 0.4743 0.2514
Trypanosoma cruzi histone deacetylase, putative 0.0394 0.4743 0.2514
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0219 0.2369 0.2369
Echinococcus multilocularis histone deacetylase 1 0.0783 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0783 1 1
Trypanosoma brucei histone deacetylase, putative 0.0394 0.4743 0.2514
Echinococcus granulosus histone deacetylase 3 0.0783 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0264 0.2977 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0394 0.4743 0.2514
Trypanosoma brucei histone deacetylase 4 0.0394 0.4743 0.2514
Loa Loa (eye worm) histone deacetylase 7A 0.0394 0.4743 0.4743
Loa Loa (eye worm) hypothetical protein 0.0131 0.1181 0.1181
Echinococcus multilocularis voltage gated potassium channel 0.0063 0.0271 0.0271
Trypanosoma cruzi histone deacetylase 1, putative 0.0783 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0063 0.0271 0.0271
Echinococcus granulosus histone deacetylase 0.0394 0.4743 0.4743
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0219 0.2369 0.2369
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Brugia malayi Cytochrome P450 family protein 0.0065 0.0291 0.0291
Schistosoma mansoni voltage-gated potassium channel 0.0239 0.2641 0.2641
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0063 0.0271 0.0271
Echinococcus granulosus histone deacetylase 6 0.0394 0.4743 0.4743
Echinococcus multilocularis histone deacetylase 3 0.0783 1 1
Schistosoma mansoni histone deacetylase 0.0783 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0219 0.2369 0.2369
Echinococcus multilocularis histone deacetylase 0.0394 0.4743 0.4743
Schistosoma mansoni histone deacetylase hda2 0.0264 0.2977 0.2977
Trypanosoma brucei histone deacetylase 3 0.0394 0.4743 0.2514
Echinococcus multilocularis histone deacetylase 6 0.0402 0.484 0.484
Echinococcus granulosus histone deacetylase 6 0.0394 0.4743 0.4743
Toxoplasma gondii histone deacetylase HDAC2 0.0783 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0783 1 1
Leishmania major histone deacetylase, putative 0.0783 1 1
Loa Loa (eye worm) hypothetical protein 0.0783 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0783 1 1
Plasmodium vivax histone deacetylase 2, putative 0.0394 0.4743 0.2514
Loa Loa (eye worm) histone deacetylase 11 0.0264 0.2977 0.2977
Trypanosoma cruzi histone deacetylase, putative 0.0394 0.4743 0.2514
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0783 1 1
Brugia malayi Histone deacetylase family protein 0.0394 0.4743 0.4743
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Echinococcus multilocularis histone deacetylase 7 0.0394 0.4743 0.4743
Toxoplasma gondii histone deacetylase HDAC1 0.0394 0.4743 0.2514
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0204 0.2175 0.2175
Leishmania major histone deacetylase, putative 0.0783 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.2977 0.2977
Loa Loa (eye worm) hypothetical protein 0.0063 0.0271 0.0271
Brugia malayi histone deacetylase 1 (HD1) 0.0783 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1979 0.1979
Trypanosoma cruzi histone deacetylase 1, putative 0.0783 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0063 0.0271 0.0271
Schistosoma mansoni histone deacetylase hda2 0.0402 0.484 0.484
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Echinococcus multilocularis histone deacetylase 6 0.0394 0.4743 0.4743
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0204 0.2175 0.2175
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0219 0.2369 0.2369
Trichomonas vaginalis histone deacetylase, putative 0.0783 1 1
Echinococcus granulosus histone deacetylase 8 0.0264 0.2977 0.2977

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry ChEMBL. 22085405
IC50 (functional) > 50 uM Cytotoxicity against human HL60 cells ChEMBL. 23102892
IC50 (binding) > 100 uM Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotometry ChEMBL. 22085405
IC50 (binding) > 100 uM Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry ChEMBL. 22085405
Inhibition (binding) = 12 % Inhibition of human GSTP1-1 using GSH as substrate at 100 uM after 3 mins by spectrophotometry ChEMBL. 22085405
Inhibition (binding) = 16 % Inhibition of human GSTA2 using GSH as substrate at 100 uM after 3 mins by spectrophotometry ChEMBL. 22085405

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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