Detailed information for compound 518059

Basic information

Technical information
  • TDR Targets ID: 518059
  • Name: 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(1,2,4-tri azol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazep in-2-one
  • MW: 421.426 | Formula: C25H16FN5O
  • H donors: 1 H acceptors: 3 LogP: 4.27 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2cc(ccc2N=C(C1)c1cccc(c1)n1cncn1)C#Cc1ccc(cc1)F
  • InChi: 1S/C25H16FN5O/c26-20-9-6-17(7-10-20)4-5-18-8-11-22-24(12-18)30-25(32)14-23(29-22)19-2-1-3-21(13-19)31-16-27-15-28-31/h1-3,6-13,15-16H,14H2,(H,30,32)
  • InChiKey: JFWHKBOYYMKFMW-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
Echinococcus multilocularis metabotropic glutamate receptor 5 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 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
Loa Loa (eye worm) glutamate receptor 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 japonicum hypothetical protein 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
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 mansoni metabotropic glutamate receptor 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
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 %
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
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0203 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.3156 0.3156
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0073 0.2714 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.2535 0.2293
Mycobacterium ulcerans thymidylate kinase 0.0073 0.2714 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.2856 0.2856
Loa Loa (eye worm) hypothetical protein 0.0081 0.3156 0.3156
Leishmania major thymidylate kinase-like protein 0.0073 0.2714 0.2714
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0203 1 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Brugia malayi thymidylate kinase 0.0073 0.2714 0.2714
Loa Loa (eye worm) glutamate receptor 0.0061 0.2066 0.2066
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0203 1 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0029 0.0243 0.0243
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0313 0.0313
Plasmodium falciparum thymidylate kinase 0.0073 0.2714 1
Echinococcus multilocularis thymidylate kinase 0.0073 0.2714 0.1417
Chlamydia trachomatis thymidylate kinase 0.0073 0.2714 0.5
Schistosoma mansoni thymidylate kinase 0.0073 0.2714 0.2479
Trypanosoma brucei thymidylate kinase, putative 0.0073 0.2714 0.2714
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.1511 0.1511
Trypanosoma brucei thymidylate kinase, putative 0.0073 0.2714 0.2714
Schistosoma mansoni hypothetical protein 0.0073 0.2714 0.2479
Leishmania major eukaryotic translation initiation factor-like 0.0203 1 1
Leishmania major hypothetical protein, conserved 0.0029 0.0243 0.0243
Schistosoma mansoni thymidylate kinase 0.0073 0.2714 0.2479
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0073 0.2714 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.3156 0.3156
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.2066 0.2066
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0203 1 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.3156 0.2935
Trypanosoma cruzi thymidylate kinase, putative 0.0073 0.2714 0.2714
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0203 1 1
Onchocerca volvulus Putative thymidylate kinase 0.0073 0.2714 0.86
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0203 1 1
Echinococcus granulosus thymidylate kinase 0.0073 0.2714 0.2714
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Treponema pallidum thymidylate kinase (tmk) 0.0073 0.2714 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Schistosoma mansoni hypothetical protein 0.0135 0.6215 0.6092
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Toxoplasma gondii thymidylate kinase 0.0073 0.2714 0.2714
Entamoeba histolytica Thymidylate kinase, putative 0.0073 0.2714 0.2714
Leishmania major eukaryotic translation initiation factor-like protein 0.0203 1 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.3156 0.1938
Trypanosoma brucei RNA helicase, putative 0.0135 0.6215 0.6215
Loa Loa (eye worm) hypothetical protein 0.0075 0.2856 0.2856
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.1511 0.1237
Trichomonas vaginalis thymidylate kinase, putative 0.0073 0.2714 0.2714
Plasmodium vivax thymidylate kinase, putative 0.0073 0.2714 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0029 0.0243 0.0243
Onchocerca volvulus 0.0081 0.3156 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0203 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0203 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0073 0.2714 0.2714
Loa Loa (eye worm) thymidylate kinase 0.0073 0.2714 0.2714
Loa Loa (eye worm) translation initiation factor 4E 0.0203 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.0073 0.2714 0.2714
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.1745 0.1745
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0073 0.2714 0.5
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0203 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.2856 0.1585
Giardia lamblia CDC8 0.0073 0.2714 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production ChEMBL. 18096387
IC50 (functional) 0 Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production ChEMBL. 18096387
IC50 (binding) = 0.098 uM Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells ChEMBL. 18096387
IC50 (binding) = 0.098 uM Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells ChEMBL. 18096387

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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