Detailed information for compound 1871958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.428 | Formula: C21H25NO4
  • H donors: 1 H acceptors: 2 LogP: 2.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)OCc1ccc(cc1)OC
  • InChi: 1S/C21H25NO4/c1-25-19-8-4-16(5-9-19)15-26-20-10-6-18(7-11-20)21(24)22-12-2-3-17(13-22)14-23/h4-11,17,23H,2-3,12-15H2,1H3/t17-/m1/s1
  • InChiKey: IGTMITRCOUEFCQ-QGZVFWFLSA-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 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative 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 5 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
Loa Loa (eye worm) glutamate receptor 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 japonicum hypothetical protein 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 subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 3   879 aa 782 aa 21.0 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 3   879 aa 867 aa 43.3 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 3   879 aa 827 aa 35.9 %
Onchocerca volvulus Metabotropic glutamate receptor 3   879 aa 784 aa 21.6 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 3   879 aa 894 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi SWIRM domain containing protein 0.0023 0.0041 0.0043
Trypanosoma cruzi UDP-galactopyranose mutase 0.0207 0.0746 1
Mycobacterium ulcerans oxidoreductase 0.0207 0.0746 0.0888
Loa Loa (eye worm) hypothetical protein 0.2545 0.9715 0.9715
Echinococcus granulosus REST corepressor 3 0.0074 0.0238 0.1502
Plasmodium vivax hypothetical protein, conserved 0.0207 0.0746 1
Echinococcus granulosus metastasis associated protein 1 mta1 0.0074 0.0238 0.1501
Echinococcus multilocularis metastasis associated protein MTA1 0.0074 0.0238 0.1501
Loa Loa (eye worm) glutamate receptor 0.0024 0.0045 0.0045
Mycobacterium tuberculosis Possible oxidoreductase 0.0207 0.0746 0.098
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0074 0.0238 0.1501
Brugia malayi hypothetical protein 0.0207 0.0746 0.0768
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0016 0.0013 0.0013
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0207 0.0746 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2205 0.8409 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0207 0.0746 0.098
Entamoeba histolytica SWIRM domain protein 0.0023 0.0041 1
Toxoplasma gondii SWIRM domain-containing protein 0.0023 0.0041 0.0556
Loa Loa (eye worm) hypothetical protein 0.023 0.0835 0.0835
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0207 0.0746 0.4713
Loa Loa (eye worm) hypothetical protein 0.0016 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0449 0.1673 0.1673
Brugia malayi amine oxidase, flavin-containing family protein 0.023 0.0835 0.086
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0241 0.1522
Echinococcus granulosus SANT DNA binding 0.0074 0.0238 0.1501
Brugia malayi Myb-like DNA-binding domain containing protein 0.2545 0.9715 1
Brugia malayi SWIRM domain containing protein 0.0449 0.1673 0.1722
Loa Loa (eye worm) GATA zinc finger family protein 0.0074 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0074 0.0238 0.0238
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2205 0.8409 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0079 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0074 0.0238 0.0238
Echinococcus granulosus mesoderm induction early response protein 1 0.0074 0.0238 0.1501
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0051 0.0149 0.094
Plasmodium falciparum protoporphyrinogen oxidase 0.0207 0.0746 1
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0023 0.0041 0.0262
Echinococcus multilocularis SANT, DNA binding 0.0074 0.0238 0.1501
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0016 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0075 0.0241 0.0241
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0207 0.0746 0.0888
Onchocerca volvulus 0.0449 0.1673 0.147
Brugia malayi Receptor family ligand binding region containing protein 0.0016 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0207 0.0746 0.0746
Echinococcus multilocularis 0.0207 0.0746 0.4713
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0165 0.017
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0041 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0746 0.0746
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0425 0.1584 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0241 0.1522
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0187 0.0192
Schistosoma mansoni amine oxidase 0.0207 0.0746 0.4713
Schistosoma mansoni SWI/SNF complex-related 0.0023 0.0041 0.0262
Schistosoma mansoni rest corepressor (corest) protein 0.0074 0.0238 0.1501
Mycobacterium ulcerans dehydrogenase 0.0207 0.0746 0.0888
Loa Loa (eye worm) hypothetical protein 0.0074 0.0238 0.0238
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0067 0.0069
Brugia malayi Myb-like DNA-binding domain containing protein 0.0074 0.0238 0.0245
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0207 0.0746 1
Mycobacterium ulcerans monoamine oxidase 0.0207 0.0746 0.0888
Loa Loa (eye worm) glutamate receptor 0.0061 0.0187 0.0187
Echinococcus granulosus lysine specific histone demethylase 1A 0.0207 0.0746 0.4713
Leishmania major UDP-galactopyranose mutase 0.0207 0.0746 1
Plasmodium vivax hypothetical protein, conserved 0.0207 0.0746 1
Echinococcus multilocularis zinc finger protein 541 0.0074 0.0238 0.1501
Onchocerca volvulus CoRest homolog 0.262 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0207 0.0746 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0012 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0207 0.0746 1
Brugia malayi MH2 domain containing protein 0.0079 0.0254 0.0262
Echinococcus granulosus zinc finger protein 541 0.0074 0.0238 0.1501
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0425 0.1584 1
Schistosoma mansoni amine oxidase 0.0207 0.0746 0.4713
Loa Loa (eye worm) transcription factor SMAD2 0.0079 0.0254 0.0254
Schistosoma mansoni rest corepressor (corest) protein 0.0074 0.0238 0.1501
Schistosoma mansoni zinc finger protein 0.0074 0.0238 0.1502
Echinococcus multilocularis mesoderm induction early response protein 1 0.0074 0.0238 0.1501
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0207 0.0746 1
Entamoeba histolytica hypothetical protein 0.0023 0.0041 1
Echinococcus multilocularis metastasis associated protein 1 (mta1) 0.0074 0.0238 0.1501
Loa Loa (eye worm) hypothetical protein 0.0425 0.1584 0.1584
Echinococcus granulosus metastasis associated protein MTA1 0.0074 0.0238 0.1501
Schistosoma mansoni metabotropic glutamate receptor 0.003 0.0067 0.0421
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1998 0.7615 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0207 0.0746 1
Echinococcus multilocularis rest corepressor (corest) protein 0.0074 0.0238 0.1502
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0149 0.094
Treponema pallidum exodeoxyribonuclease (exoA) 0.0012 0 0.5
Giardia lamblia hypothetical protein 0.0023 0.0041 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0425 0.1584 1
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0023 0.0041 0.0262
Chlamydia trachomatis protoporphyrinogen oxidase 0.0207 0.0746 0.5
Loa Loa (eye worm) hypothetical protein 0.0425 0.1584 0.1584
Entamoeba histolytica SWIRM domain protein 0.0023 0.0041 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0041 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0207 0.0746 1
Brugia malayi ELM2 domain containing protein 0.0074 0.0238 0.0245
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0219 0.1383
Loa Loa (eye worm) hypothetical protein 0.0023 0.0041 0.0041
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0074 0.0238 0.1501
Plasmodium vivax hypothetical protein 0.0074 0.0238 0.3184
Brugia malayi ELM2 domain containing protein 0.0074 0.0238 0.0245
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0207 0.0746 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0207 0.0746 0.4713
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.0149 0.094

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.84 uM PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency). (Class of assay: confirmatory) ChEMBL. No reference

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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