Detailed information for compound 512490

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.342 | Formula: C19H14F3N5O2
  • H donors: 1 H acceptors: 3 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2cc(OCC(F)(F)F)ccc2N=C(C1)c1cccc(c1)n1nncc1
  • InChi: 1S/C19H14F3N5O2/c20-19(21,22)11-29-14-4-5-15-17(9-14)25-18(28)10-16(24-15)12-2-1-3-13(8-12)27-7-6-23-26-27/h1-9H,10-11H2,(H,25,28)
  • InChiKey: VCOCXKOXGQWUIG-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus metabotropic glutamate receptor 2 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 japonicum ko:K04606 glutamate receptor, metabotropic 3, 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
Echinococcus granulosus 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
Brugia malayi Metabotropic glutamate receptor precursor. 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 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 multilocularis metabotropic glutamate receptor 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
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 %
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 Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0029 0.0012 0.0662
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0029 0.0012 0.0421
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.0557 0.0508 0.5
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0213 0.0185 1
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0213 0.0185 1
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0029 0.0012 0.0421
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0213 0.0185 1
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0213 0.0185 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0213 0.0185 1
Mycobacterium leprae N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase) 0.6458 0.6041 0.5966
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0213 0.0185 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0681 1 1
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0557 0.0508 0.5
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 1.0681 1 1
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0029 0.0012 0.0421
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0029 0.0012 0.0421
Brugia malayi DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide 0.0029 0.0012 0.0662
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0681 1 1
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0029 0.0012 0.0421
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0037 0.2011
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0213 0.0185 1
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0557 0.0508 0.0329
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0557 0.0508 0.5
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0029 0.0012 0.0421
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.005 0.2539
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0029 0.0012 0.0421
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.0021 0.0005 0.0084
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0681 1 1
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.6458 0.6041 0.5995
Loa Loa (eye worm) DNA-directed RNA polymerase 0.0024 0.0007 0.0403
Loa Loa (eye worm) hypothetical protein 0.0075 0.0056 0.3018
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 1.0681 1 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0213 0.0185 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0557 0.0508 0.0329
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0033 0.1588
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0213 0.0185 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0213 0.0185 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0213 0.0185 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0029 0.0012 0.0421
Brugia malayi DNA-directed RNA polymerase, beta subunit family protein 0.0029 0.0012 0.0662
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0029 0.0012 0.0662
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0213 0.0185 1
Schistosoma mansoni metabotropic glutamate receptor 0.003 0.0013 0.0476
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0213 0.0185 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 1.0681 1 1
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0029 0.0012 0.0421
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0029 0.0012 0.0421
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0029 0.0012 0.0421
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.0033 0.1218
Loa Loa (eye worm) glutamate receptor 0.0024 0.0008 0.0424
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0051 0.0033 0.1218
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0213 0.0185 1
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0029 0.0012 0.0421
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0151 0.0127 0.6798
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.6458 0.6041 0.5966
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 1.0681 1 1
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0013 0.0715
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0043 0.2302
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0029 0.0012 0.0421
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0056 0.2523
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0681 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0056 0.2523
Brugia malayi DNA-directed RNA polymerase II second largest subunit, putative 0.0029 0.0012 0.0662
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0213 0.0185 1
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0029 0.0012 0.0502
Mycobacterium tuberculosis Conserved hypothetical protein 0.0213 0.0185 0.0073
Loa Loa (eye worm) glutamate receptor 0.0061 0.0043 0.2302
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0213 0.0185 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0029 0.0012 0.0421

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production ChEMBL. 18374569
IC50 (functional) 0 Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production ChEMBL. 18374569
IC50 (binding) = 0.07 uM Displacement of [3H]LY354740 from rat mGluR2 ChEMBL. 18374569
IC50 (binding) = 0.07 uM Displacement of [3H]LY354740 from rat mGluR2 ChEMBL. 18374569

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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