Detailed information for compound 1463231

Basic information

Technical information
  • TDR Targets ID: 1463231
  • Name: 4-[3-(6-aminopyridin-3-yl)phenyl]-7-methyl-8- (trifluoromethyl)-1,3-dihydro-1,5-benzodiazep in-2-one
  • MW: 410.392 | Formula: C22H17F3N4O
  • H donors: 2 H acceptors: 2 LogP: 3.87 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1ccc(nc1)N
  • InChi: 1S/C22H17F3N4O/c1-12-7-18-19(9-16(12)22(23,24)25)29-21(30)10-17(28-18)14-4-2-3-13(8-14)15-5-6-20(26)27-11-15/h2-9,11H,10H2,1H3,(H2,26,27)(H,29,30)
  • InChiKey: JDKIKCPGDWEOOV-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[3-(6-amino-3-pyridyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

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 multilocularis metabotropic glutamate receptor 5 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
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
Schistosoma japonicum 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
Echinococcus multilocularis 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 japonicum Metabotropic glutamate receptor precursor, putative 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
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 %
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
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1408 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0963 0.6809 0.6691
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0065 0.0356 1
Treponema pallidum replicative DNA helicase (dnaB) 0.1408 1 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0327 0.917
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.1408 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0963 0.6809 1
Loa Loa (eye worm) glutamate receptor 0.0024 0.006 0.0217
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0073 0.041 0.0056
Loa Loa (eye worm) glutamate receptor 0.0061 0.0327 0.1176
Onchocerca volvulus 0.0073 0.041 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0963 0.6809 0.6691
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0073 0.041 0.0084
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0065 0.0356 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0073 0.041 0.0056
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0963 0.6809 0.6691
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0073 0.041 0.0056
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0297 0.2023 0.2583
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0387 0.0288
Trypanosoma brucei oxidoreductase-like protein 0.0073 0.041 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0963 0.6809 1
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0255 0.0155
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0963 0.6809 0.6691
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0073 0.041 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0285 0.801
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0356 0.1283
Leishmania major pteridine reductase 1 0.0073 0.041 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0963 0.6809 1
Schistosoma mansoni dihydropteridine reductase 0.0065 0.0356 0.0257
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0065 0.0356 0.5838
Loa Loa (eye worm) hypothetical protein 0.0065 0.0356 0.1283
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.1408 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0428 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0428 1
Mycobacterium ulcerans short chain dehydrogenase 0.0073 0.041 0.0056
Leishmania major oxidoreductase-like protein 0.0073 0.041 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.1408 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0065 0.0356 0.5838
Schistosoma mansoni Replicative DNA helicase 0.1408 1 1
Trichomonas vaginalis hypothetical protein 0.0963 0.6809 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0065 0.0356 0.1283
Loa Loa (eye worm) hypothetical protein 0.0075 0.0428 0.1542
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0065 0.0356 0.0257
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0073 0.041 0.0056
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0101 0.2849
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0065 0.0356 1
Loa Loa (eye worm) oxidoreductase 0.0065 0.0356 0.1283
Loa Loa (eye worm) twinkle helicase 0.0402 0.2777 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0963 0.6809 0.6691

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.014 uM Partial displacement of [3H]LY354740 from recombinant rat mGluR2 ChEMBL. 20971004
IC50 (functional) = 0.16 uM Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production ChEMBL. 20971004

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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