Detailed information for compound 1463232

Basic information

Technical information
  • TDR Targets ID: 1463232
  • Name: 4-[3-(6-dimethylaminopyridin-3-yl)phenyl]-7-m ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-ben zodiazepin-2-one
  • MW: 438.445 | Formula: C24H21F3N4O
  • H donors: 1 H acceptors: 2 LogP: 4.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1ccc(nc1)N(C)C
  • InChi: 1S/C24H21F3N4O/c1-14-9-20-21(11-18(14)24(25,26)27)30-23(32)12-19(29-20)16-6-4-5-15(10-16)17-7-8-22(28-13-17)31(2)3/h4-11,13H,12H2,1-3H3,(H,30,32)
  • InChiKey: OFRRELNWJTXVFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-(6-dimethylamino-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
Brugia malayi Metabotropic glutamate receptor precursor. 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
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
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
Echinococcus multilocularis metabotropic glutamate receptor 5 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 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
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 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0951 0.2501 0.3522
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0067 0.0067
Schistosoma mansoni dihydropteridine reductase 0.0064 0.0037 0.0052
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0951 0.2501 0.3522
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.2581 0.7032 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0012 0.0067
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0951 0.2501 0.3522
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0064 0.0037 0.0052
Schistosoma mansoni Replicative DNA helicase 0.2581 0.7032 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0064 0.0037 0.017
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.0037 0.5
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.045 0.1109 0.1109
Loa Loa (eye worm) apoptosis regulator protein 0.045 0.1109 0.5803
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0037 0.017
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.2581 0.7032 1
Schistosoma mansoni hypothetical protein 0.045 0.1109 0.1577
Trichomonas vaginalis hypothetical protein 0.0951 0.2501 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.045 0.1109 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0004 0.0006
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0072 0.0057 0.003
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0028 0.0211
Plasmodium falciparum enoyl-acyl carrier reductase 0.0951 0.2501 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.2581 0.7032 1
Schistosoma mansoni hypothetical protein 0.045 0.1109 0.1577
Leishmania major pteridine reductase 1 0.0072 0.0057 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0951 0.2501 0.3522
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0951 0.2501 0.3522
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0064 0.0037 0.0294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0004 0.0004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0004 0.0004
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.045 0.1109 0.1577
Loa Loa (eye worm) oxidoreductase 0.0064 0.0037 0.017
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0072 0.0057 0.0084
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0951 0.2501 1
Trypanosoma brucei oxidoreductase-like protein 0.0072 0.0057 1
Chlamydia trachomatis replicative DNA helicase 0.2581 0.7032 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0935 0.2456 0.2456
Onchocerca volvulus 0.0072 0.0057 1
Loa Loa (eye worm) hypothetical protein 0.045 0.1109 0.5803
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.045 0.1109 0.1109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0004 0.0006
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0004 0.0004
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.2581 0.7032 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0067 0.0067
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0064 0.0037 0.0037
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0064 0.0037 0.0037
Treponema pallidum replicative DNA helicase (dnaB) 0.2581 0.7032 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0951 0.2501 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0072 0.0057 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0051 0.0072
Schistosoma mansoni apoptosis regulator bax 0.045 0.1109 0.1577
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0004 0.0004
Mycobacterium tuberculosis Probable oxidoreductase 0.0072 0.0057 0.003
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.3648 1 1
Loa Loa (eye worm) twinkle helicase 0.0737 0.1908 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0064 0.0037 0.0294
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0072 0.0057 0.003
Loa Loa (eye worm) glutamate receptor 0.0061 0.0028 0.0123
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0072 0.0057 0.003
Loa Loa (eye worm) hypothetical protein 0.0064 0.0037 0.017
Mycobacterium ulcerans short chain dehydrogenase 0.0072 0.0057 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0004 0.0006
Leishmania major oxidoreductase-like protein 0.0072 0.0057 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0067 0.0329
Schistosoma mansoni hypothetical protein 0.045 0.1109 0.1577

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.086 uM Partial displacement of [3H]LY354740 from recombinant rat mGluR2 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.
 
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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