Detailed information for compound 415157

Basic information

Technical information
  • TDR Targets ID: 415157
  • Name: 5-(2-ethoxyethyl)-5-[4-[4-(3-phenyl-1,2-oxazo l-5-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-t rione
  • MW: 527.525 | Formula: C29H25N3O7
  • H donors: 2 H acceptors: 4 LogP: 4.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)c2onc(c2)c2ccccc2)C(=O)NC(=O)NC1=O
  • InChi: 1S/C29H25N3O7/c1-2-36-17-16-29(26(33)30-28(35)31-27(29)34)38-23-14-12-22(13-15-23)37-21-10-8-20(9-11-21)25-18-24(32-39-25)19-6-4-3-5-7-19/h3-15,18H,2,16-17H2,1H3,(H2,30,31,33,34,35)
  • InChiKey: SDPYWOXUCQVWHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2-ethoxyethyl)-5-[4-[4-(3-phenylisoxazol-5-yl)phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
  • 5-(2-ethoxyethyl)-5-[4-[4-(3-phenyl-5-isoxazolyl)phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
  • 5-(2-ethoxyethyl)-5-[4-[4-(3-phenylisoxazol-5-yl)phenoxy]phenoxy]barbituric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3529 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0127 0.0127
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3529 1 1
Schistosoma mansoni hypothetical protein 0.3529 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0127 0.0127
Brugia malayi Matrixin family protein 0.0064 0.0035 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3529 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.002 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3529 1 1
Trichomonas vaginalis conserved hypothetical protein 0.3529 1 1
Entamoeba histolytica hypothetical protein, conserved 0.3529 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3529 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.3529 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3529 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3529 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3529 1 1
Onchocerca volvulus Matrilysin homolog 0.0058 0.002 0.5
Giardia lamblia Rrm3p helicase 0.3529 1 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.0035 1
Loa Loa (eye worm) matrixin family protein 0.0058 0.002 0.5676

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nM Inhibition of MMP13 ChEMBL. 16942871
IC50 (binding) = 1.6 nM Inhibition of MMP13 ChEMBL. 16942871
Selectivity ratio (binding) = 11 Selectivity for MMP13 over MMP2 ChEMBL. 16942871
Selectivity ratio (binding) = 38 Selectivity for MMP13 over MMP12 ChEMBL. 16942871
Selectivity ratio (binding) = 571 Selectivity for MMP13 over MMP8 ChEMBL. 16942871

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

1 literature reference was collected for this gene.

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