Detailed information for compound 774124

Basic information

Technical information
  • TDR Targets ID: 774124
  • Name: 2-(4-bromophenyl)-2,3-dihydro-1,3-benzoxazin- 4-one
  • MW: 304.139 | Formula: C14H10BrNO2
  • H donors: 1 H acceptors: 1 LogP: 3.26 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C1NC(=O)c2c(O1)cccc2
  • InChi: 1S/C14H10BrNO2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8,14H,(H,16,17)
  • InChiKey: CRHCSAIFTRLLNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ST002514
  • ChemDiv3_004020
  • CBDivE_011804
  • 2-(4-Bromo-phenyl)-2,3-dihydro-benzo[e][1,3]oxazin-4-one
  • BAS 00268378
  • Oprea1_370544
  • Oprea1_449040
  • IDI1_021930

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0543 0.0495
Giardia lamblia Alanyl dipeptidyl peptidase 0.0057 0.0728 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0448 0.0448
Schistosoma mansoni cpg binding protein 0.0037 0.0448 0.0448
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.024 0.3315 1
Schistosoma mansoni cpg binding protein 0.0035 0.042 0.042
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0074 0.5
Echinococcus granulosus dnaJ subfamily B 0.0494 0.6907 0.6891
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0969 0.0969
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0858 0.0502
Echinococcus granulosus acylamino acid releasing enzyme 0.0057 0.0728 0.068
Echinococcus granulosus prolyl endopeptidase 0.0057 0.0728 0.068
Schistosoma mansoni ferritin light chain 0.001 0.0074 0.0074
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0057 0.0728 1
Mycobacterium tuberculosis Probable peptidase 0.0057 0.0728 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0051 0.0051
Brugia malayi CXXC zinc finger family protein 0.0035 0.042 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0728 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0713 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0543 0.0495
Loa Loa (eye worm) hypothetical protein 0.0057 0.0728 0.0652
Loa Loa (eye worm) hypothetical protein 0.0183 0.2517 0.2456
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0728 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0057 0.0728 0.0728
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0081 0.003
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.024 0.3315 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.042 0.0341
Echinococcus multilocularis expressed protein 0.001 0.0074 0.0023
Schistosoma mansoni hypothetical protein 0.0043 0.0543 0.0543
Entamoeba histolytica hypothetical protein, conserved 0.0057 0.0728 1
Echinococcus granulosus ferritin 0.001 0.0074 0.0023
Schistosoma mansoni apoferritin-2 0.001 0.0074 0.0074
Giardia lamblia Alanyl dipeptidyl peptidase 0.0057 0.0728 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0057 0.0728 0.0322
Brugia malayi hypothetical protein 0.0043 0.0543 0.0468
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.024 0.3315 1
Echinococcus multilocularis ferritin 0.001 0.0074 0.0023
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.024 0.3315 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0728 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0057 0.0728 0.0652
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0081 0.003
Schistosoma mansoni ferritin 0.001 0.0074 0.0074
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0057 0.0728 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.024 0.3315 0.3281
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0728 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.024 0.3315 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.024 0.3315 0.3281
Schistosoma mansoni ferritin light chain 0.001 0.0074 0.0074
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0713 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0448 0.0398
Schistosoma mansoni hypothetical protein 0.0494 0.6907 0.6907
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0728 0.0728
Loa Loa (eye worm) prolyl oligopeptidase 0.0713 1 1
Schistosoma mansoni apoferritin-2 0.001 0.0074 0.0074
Plasmodium falciparum peptidase, putative 0.0057 0.0728 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0713 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0728 0.0652
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0057 0.0728 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0057 0.0728 1
Schistosoma mansoni ferritin 0.001 0.0074 0.0074
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0543 0.0543
Echinococcus multilocularis prolyl endopeptidase 0.0057 0.0728 0.068
Echinococcus granulosus cpg binding protein 0.0037 0.0448 0.0398
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0728 0.0654
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0713 1 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0057 0.0728 0.068
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.024 0.3315 1
Trichomonas vaginalis ferritin, putative 0.001 0.0074 0.0489
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0057 0.0728 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.024 0.3315 0.3315
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0057 0.0728 1
Schistosoma mansoni ferritin 0.001 0.0074 0.0074
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0057 0.0728 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0074 0.5
Brugia malayi hypothetical protein 0.0183 0.2517 0.2457
Echinococcus granulosus expressed protein 0.001 0.0074 0.0023
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0728 0.0728
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0728 0.0728
Loa Loa (eye worm) hypothetical protein 0.0057 0.0728 0.0652
Schistosoma mansoni ferritin 0.001 0.0074 0.0074
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0728 0.0654
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0728 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.6907 0.6891
Brugia malayi prolyl oligopeptidase family protein 0.024 0.3315 0.3262
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0728 0.0654

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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