Detailed information for compound 1555029

Basic information

Technical information
  • TDR Targets ID: 1555029
  • Name: 8-[(2,4-dimethoxybenzoyl)amino]-3,4-dihydro-2 H-1,5-benzodioxepine-7-carboxylic acid
  • MW: 373.357 | Formula: C19H19NO7
  • H donors: 2 H acceptors: 3 LogP: 2.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)C(=O)Nc1cc2OCCCOc2cc1C(=O)O
  • InChi: 1S/C19H19NO7/c1-24-11-4-5-12(15(8-11)25-2)18(21)20-14-10-17-16(9-13(14)19(22)23)26-6-3-7-27-17/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)
  • InChiKey: RDFZENTXYRTIEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-[[(2,4-dimethoxyphenyl)-oxomethyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
  • 8-[(2,4-dimethoxyphenyl)carbonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
  • T5396087

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.6539 0.9092
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0042 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7192 1
Echinococcus multilocularis geminin 0.0205 0.7192 1
Schistosoma mansoni thyroid hormone receptor 0.0158 0.515 0.7161
Schistosoma mansoni alpha-glucosidase 0.0163 0.5369 0.7464
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0281 0.043
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0147 0.4629 0.6436
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.6539 0.9092
Loa Loa (eye worm) hypothetical protein 0.0048 0.0281 0.043
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0147 0.4629 0.6436
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0281 0.043
Schistosoma mansoni hypothetical protein 0.0205 0.7192 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0147 0.4629 0.6436
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.6539 0.9092
Trypanosoma brucei glucosidase, putative 0.0042 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0281 0.043
Echinococcus granulosus geminin 0.0205 0.7192 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.6539 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0163 0.5369 0.7464
Onchocerca volvulus 0.011 0.2996 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0158 0.515 0.7161
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.6539 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0158 0.515 0.7161
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) 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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