Detailed information for compound 1919481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.464 | Formula: C23H28O7
  • H donors: 2 H acceptors: 4 LogP: 4.84 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)c1ccc(c(c1O)C)OCCCCOc1c(OC)cccc1C(=O)O
  • InChi: 1S/C23H28O7/c1-4-8-18(24)16-11-12-19(15(2)21(16)25)29-13-5-6-14-30-22-17(23(26)27)9-7-10-20(22)28-3/h7,9-12,25H,4-6,8,13-14H2,1-3H3,(H,26,27)
  • InChiKey: JUJXMFHCVVWQIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Metabotropic glutamate receptor 2 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 1 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 4 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 2   872 aa 822 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus proteasome prosome macropain 0.0736 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0736 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0264 0.268 0.2423
Plasmodium falciparum proteasome subunit beta type-5 0.0736 1 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0286 0.3019 0.1688
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0736 1 1
Mycobacterium ulcerans proteasome PrcB 0.0736 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0195 0.1601 0.1307
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0736 1 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0286 0.3019 0.1688
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0736 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0736 1 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0736 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0736 1 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0736 1 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0736 1 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0736 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.3019 0.3019
Echinococcus multilocularis proteasome (prosome, macropain) 0.0736 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0736 1 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0232 0.2186 0.1912
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0736 1 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0736 1 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.021 0.1847 0.1561
Loa Loa (eye worm) glutamate receptor 0.0232 0.2186 0.2186

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 61.9 % Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
%max (binding) = 85.5 % Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Activity (binding) Modulation of rat mGlu8 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Activity (binding) Modulation of rat mGlu6 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Activity (binding) Modulation of rat mGlu5 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Activity (binding) Modulation of rat mGlu7 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
EC50 (binding) = 0.034 uM Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay ChEMBL. 24735492
EC50 (binding) = 1.83 uM Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay ChEMBL. 24735492
Emax (binding) = 74 % Antagonist activity at rat mGlu4 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emax (binding) = 79 % Antagonist activity at rat mGlu1 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emax (binding) = 88 % Positive allosteric modulation of rat mGlu3 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emax (binding) = 92 % Ago-Positive allosteric modulator activity at rat mGlu2 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emin (binding) = 0 % Antagonist activity at rat mGlu4 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emin (binding) = 1 % Positive allosteric modulation of rat mGlu3 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emin (binding) = 3 % Antagonist activity at rat mGlu1 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
Emin (binding) = 79 % Ago-Positive allosteric modulator activity at rat mGlu2 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate ChEMBL. 24735492
IC50 (binding) > 10 uM Antagonist activity at rat mGlu1 receptor expressed in HEK293 cells ChEMBL. 24735492
IC50 (binding) > 10 uM Antagonist activity at rat mGlu4 receptor expressed in HEK293 cells ChEMBL. 24735492

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

No literature references available for this target.

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