Detailed information for compound 111399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.258 | Formula: C17H19Cl2N3O
  • H donors: 0 H acceptors: 2 LogP: 5.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)/C(=C/n1cncn1)/OC1CCCCCC1
  • InChi: 1S/C17H19Cl2N3O/c18-13-7-8-15(16(19)9-13)17(10-22-12-20-11-21-22)23-14-5-3-1-2-4-6-14/h7-12,14H,1-6H2/b17-10-
  • InChiKey: MCFUZENKBROVSI-YVLHZVERSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 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
Loa Loa (eye worm) glutamate receptor 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
Echinococcus multilocularis metabotropic glutamate receptor 5 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 2 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
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
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein 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 2   872 aa 822 aa 21.2 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0189 0.0855 0.0855
Echinococcus multilocularis methionine synthase reductase 0.1024 0.6053 0.6053
Brugia malayi flavodoxin family protein 0.0635 0.3629 0.3612
Entamoeba histolytica type A flavoprotein, putative 0.0635 0.3629 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1659 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0635 0.3629 0.3033
Treponema pallidum flavodoxin 0.0635 0.3629 1
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0189 0.0855 0.0855
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0635 0.3629 0.3033
Leishmania major p450 reductase, putative 0.1659 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.147 0.8827 1
Mycobacterium tuberculosis Possible oxygenase 0.0189 0.0855 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0823 0.4802 0.4802
Plasmodium vivax hypothetical protein, conserved 0.0635 0.3629 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1659 1 1
Chlamydia trachomatis sulfite reductase 0.1024 0.6053 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1659 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1659 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1659 1 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0189 0.0855 0.0855
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0062 0.0036
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0114 0.0114
Loa Loa (eye worm) FAD binding domain-containing protein 0.1024 0.6053 0.6029
Loa Loa (eye worm) hypothetical protein 0.0075 0.015 0.0088
Giardia lamblia Hypothetical protein 0.147 0.8827 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0823 0.4802 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.015 0.015
Loa Loa (eye worm) flavodoxin family protein 0.0635 0.3629 0.3589
Brugia malayi diaphorase 0.0189 0.0855 0.0831
Echinococcus granulosus cytochrome b5 reductase 4 0.0189 0.0855 0.0855
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0189 0.0855 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.1024 0.6053 0.6053
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1659 1 1
Schistosoma mansoni cytochrome B5 0.0189 0.0855 0.0855
Toxoplasma gondii flavodoxin domain-containing protein 0.0823 0.4802 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0189 0.0855 0.0831
Loa Loa (eye worm) diaphorase 0.0189 0.0855 0.0798
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1659 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0635 0.3629 0.3033
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1659 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0635 0.3629 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.0189 0.0855 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0189 0.0855 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1659 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1659 1 1
Echinococcus granulosus methionine synthase reductase 0.1024 0.6053 0.6053
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.147 0.8827 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.0836 0.488 0.488
Schistosoma mansoni cytochrome P450 reductase 0.1659 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0635 0.3629 0.3033
Trichomonas vaginalis sulfite reductase, putative 0.1659 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0635 0.3629 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0635 0.3629 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1659 1 1
Brugia malayi FAD binding domain containing protein 0.1024 0.6053 0.6043
Plasmodium vivax flavodoxin domain containing protein 0.147 0.8827 0.8717
Loa Loa (eye worm) hypothetical protein 0.1659 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0189 0.0855 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.015 0.015
Echinococcus granulosus cytochrome b5 reductase 4 0.0189 0.0855 0.0855
Leishmania major cytochrome P450 reductase, putative 0.147 0.8827 0.8717
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1659 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1659 1 1
Trypanosoma cruzi p450 reductase, putative 0.1659 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0189 0.0855 0.0798
Loa Loa (eye worm) FAD binding domain-containing protein 0.1659 1 1
Onchocerca volvulus 0.0189 0.0855 0.5
Brugia malayi FAD binding domain containing protein 0.1659 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.1659 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0635 0.3629 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0635 0.3629 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1659 1 1
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0189 0.0855 0.0855
Leishmania major hypothetical protein, conserved 0.0635 0.3629 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0635 0.3629 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.47 uM Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells ChEMBL. 10465539
IC50 (binding) = 0.47 uM Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells ChEMBL. 10465539

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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