Detailed information for compound 339103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.455 | Formula: C22H28O5
  • H donors: 2 H acceptors: 3 LogP: 5.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)c1ccc(c(c1O)C)OCCCCOc1cccc(c1)O)C
  • InChi: 1S/C22H28O5/c1-15(2)13-20(24)19-9-10-21(16(3)22(19)25)27-12-5-4-11-26-18-8-6-7-17(23)14-18/h6-10,14-15,23,25H,4-5,11-13H2,1-3H3
  • InChiKey: GYVPHPKUIHSMMS-UHFFFAOYSA-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
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.1127 0.3854 1
Echinococcus granulosus histone deacetylase 1 0.0063 0.0137 0.0112
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2887 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2887 1 1
Schistosoma mansoni histone deacetylase 0.0063 0.0137 0.0117
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1127 0.3854 0.3768
Loa Loa (eye worm) hypothetical protein 0.0063 0.0137 0.7668
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0095 0.0075
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1127 0.3854 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1127 0.3854 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1127 0.3854 1
Echinococcus multilocularis histone deacetylase 3 0.0063 0.0137 0.0112
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1127 0.3854 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0129 0.011
Brugia malayi histone deacetylase 3 (HD3) 0.0063 0.0137 0.0117
Loa Loa (eye worm) glutamate receptor 0.0061 0.0129 0.7241
Giardia lamblia Histone deacetylase 0.0063 0.0137 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2887 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0109 0.009
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.1127 0.3854 1
Loa Loa (eye worm) histone deacetylase 3 0.0063 0.0137 0.7668
Schistosoma mansoni dihydroorotate dehydrogenase 0.2887 1 1
Echinococcus granulosus histone deacetylase 3 0.0063 0.0137 0.0112
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1127 0.3854 1
Leishmania major dihydroorotate dehydrogenase 0.2887 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2887 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2887 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2887 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1127 0.3854 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1127 0.3854 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0179 1
Echinococcus multilocularis histone deacetylase 1 0.0063 0.0137 0.0112
Loa Loa (eye worm) histone deacetylase 1 0.0063 0.0137 0.7668
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2887 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.1127 0.3854 0.3841
Schistosoma mansoni histone deacetylase 0.0063 0.0137 0.0117
Brugia malayi histone deacetylase 1 (HD1) 0.0063 0.0137 0.0117
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0179 0.0223
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2887 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2887 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0159 0.0139
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1127 0.3854 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2887 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1127 0.3854 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0179 0.0223
Brugia malayi Histone deacetylase 1 0.0063 0.0137 0.0117
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2887 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.2887 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1580 nM Effective concentration against Metabotropic glutamate receptor 2 in [35S]-GTP-gammaS, binding assay ChEMBL. 15837331
Response (functional) = 69 % Potentiation of Metabotropic glutamate receptor 2 as percentage of maximum glutamate response at 1 mM ChEMBL. 15837331
Response (functional) = 69 % Potentiation of Metabotropic glutamate receptor 2 as percentage of maximum glutamate response at 1 mM ChEMBL. 15837331

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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