Detailed information for compound 1391337

Basic information

Technical information
  • TDR Targets ID: 1391337
  • Name: N-[2-[4-[(3-bromophenyl)methyl]-3-oxoquinoxal in-2-yl]phenyl]acetamide
  • MW: 448.312 | Formula: C23H18BrN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccccc1c1nc2ccccc2n(c1=O)Cc1cccc(c1)Br
  • InChi: 1S/C23H18BrN3O2/c1-15(28)25-19-10-3-2-9-18(19)22-23(29)27(14-16-7-6-8-17(24)13-16)21-12-5-4-11-20(21)26-22/h2-13H,14H2,1H3,(H,25,28)
  • InChiKey: NCLMDKLCYMXBGB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[4-[(3-bromophenyl)methyl]-3-oxo-quinoxalin-2-yl]phenyl]acetamide
  • N-[2-[4-[(3-bromophenyl)methyl]-3-oxo-2-quinoxalinyl]phenyl]acetamide
  • N-[2-[4-(3-bromobenzyl)-3-keto-quinoxalin-2-yl]phenyl]acetamide
  • N-[2-[4-[(3-bromophenyl)methyl]-3-oxo-quinoxalin-2-yl]phenyl]ethanamide
  • D384-0020
  • NCGC00119867-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0165 0.2334 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0272 1
Brugia malayi hypothetical protein 0.0035 0.0033 0.1204
Leishmania major hypothetical protein, unknown function 0.0054 0.0363 0.08
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0042 0.0158 0.0544
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0158 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0272 1
Leishmania major phosphoinositide phosphatase 0.0187 0.2716 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0187 0.2716 0.2812
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0557 0.9254 1
Echinococcus multilocularis geminin 0.0165 0.2334 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0.0158 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0599 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Schistosoma mansoni amine oxidase 0.0042 0.0158 0.0677
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0.0158 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0.0158 0.0677
Onchocerca volvulus 0.0042 0.0158 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0042 0.0158 0.5809
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0.0158 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0187 0.2716 0.2599
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0.0158 0.5
Brugia malayi hypothetical protein 0.0042 0.0158 0.5809
Trichomonas vaginalis conserved hypothetical protein 0.0187 0.2716 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0158 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0.0158 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0042 0.0158 0.0677
Schistosoma mansoni amine oxidase 0.0042 0.0158 0.0677
Echinococcus multilocularis 0.0042 0.0158 0.0544
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0054 0.0363 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0158 0.0544
Echinococcus granulosus geminin 0.0165 0.2334 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0272 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0.0158 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0.0158 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0033 0.014
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Trypanosoma cruzi tyrosine phosphatase, putative 0.0054 0.0363 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0.0158 0.5
Brugia malayi SWIRM domain containing protein 0.0042 0.0158 0.5809
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0.0158 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.2334 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0.0158 0.0544
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0033 0.014
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0158 0.0544
Loa Loa (eye worm) hypothetical protein 0.0049 0.0272 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0158 0.5809
Entamoeba histolytica hypothetical protein, conserved 0.0054 0.0363 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

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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