Detailed information for compound 1307287

Basic information

Technical information
  • TDR Targets ID: 1307287
  • Name: N-[3-(benzoyl)-4-bromophenyl]-2,6-dimethoxybe nzamide
  • MW: 440.287 | Formula: C22H18BrNO4
  • H donors: 1 H acceptors: 2 LogP: 4.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1C(=O)Nc1ccc(c(c1)C(=O)c1ccccc1)Br)OC
  • InChi: 1S/C22H18BrNO4/c1-27-18-9-6-10-19(28-2)20(18)22(26)24-15-11-12-17(23)16(13-15)21(25)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,24,26)
  • InChiKey: KLWIIXQZZFHONA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-(benzoyl)-4-bromo-phenyl]-2,6-dimethoxy-benzamide
  • N-[4-bromo-3-(oxo-phenylmethyl)phenyl]-2,6-dimethoxybenzamide
  • N-(4-bromo-3-phenylcarbonyl-phenyl)-2,6-dimethoxy-benzamide
  • Oprea1_275650

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Hypothetical protein 0.0258 0.9177 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0258 0.9177 1
Echinococcus granulosus Transglutaminase 0.0258 0.9177 1
Mycobacterium leprae Conserved hypothetical protein 0.0258 0.9177 1
Mycobacterium ulcerans putative transglutaminase-like protein 0.0258 0.9177 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Mycobacterium tuberculosis Conserved protein 0.0258 0.9177 0.9168
Giardia lamblia Transglutaminase/protease, putative 0.0258 0.9177 0.5
Mycobacterium tuberculosis Long conserved protein 0.0258 0.9177 0.9168
Schistosoma mansoni hypothetical protein 0.0258 0.9177 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0805 0.0877
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0107
Mycobacterium ulcerans hypothetical protein 0.0258 0.9177 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0098 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0258 0.9177 1
Onchocerca volvulus 0.0258 0.9177 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0098 0.1221
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0107
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0107
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0805 0.0877
Loa Loa (eye worm) hypothetical protein 0.006 0.0805 1
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0107
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0098 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0258 0.9177 0.9168
Toxoplasma gondii ABC1 family protein 0.0043 0.0098 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.0098 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0805 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Brugia malayi Thioredoxin family protein 0.0258 0.9177 1
Mycobacterium ulcerans hypothetical protein 0.0258 0.9177 1
Brugia malayi beta-lactamase 0.0043 0.0098 0.0107
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Mycobacterium tuberculosis Conserved hypothetical protein 0.0258 0.9177 0.9168
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Echinococcus multilocularis Transglutaminase 0.0258 0.9177 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0098 0.1221
Trichomonas vaginalis peptide N-glycanase, putative 0.0258 0.9177 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.1221
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0098 0.0107
Mycobacterium tuberculosis Conserved hypothetical protein 0.0258 0.9177 0.9168

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 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
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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