Detailed information for compound 414140

Basic information

Technical information
  • TDR Targets ID: 414140
  • Name: 5-(2-ethoxyethyl)-5-[4-[4-(4-pyridin-2-yl-1,3 -oxazol-2-yl)phenoxy]phenoxy]-1,3-diazinane-2 ,4,6-trione
  • MW: 528.513 | Formula: C28H24N4O7
  • H donors: 2 H acceptors: 5 LogP: 3.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)c2occ(n2)c2ccccn2)C(=O)NC(=O)NC1=O
  • InChi: 1S/C28H24N4O7/c1-2-36-16-14-28(25(33)31-27(35)32-26(28)34)39-21-12-10-20(11-13-21)38-19-8-6-18(7-9-19)24-30-23(17-37-24)22-5-3-4-15-29-22/h3-13,15,17H,2,14,16H2,1H3,(H2,31,32,33,34,35)
  • InChiKey: FMEAQXZJDJBJJP-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-(2-ethoxyethyl)-5-[4-[4-[4-(2-pyridyl)oxazol-2-yl]phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
  • 5-(2-ethoxyethyl)-5-[4-[4-[4-(2-pyridyl)-2-oxazolyl]phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
  • 5-(2-ethoxyethyl)-5-[4-[4-[4-(2-pyridyl)oxazol-2-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
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0241 1 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0241 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0227 0.9217 0.8869
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0241 1 1
Toxoplasma gondii IMP dehydrogenas 0.0241 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0241 1 0.5
Leishmania major guanosine monophosphate reductase 0.0241 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0064 0.0288 0.0288
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0241 1 0.5
Trypanosoma cruzi GMP reductase 0.0241 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0241 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0241 1 0.5
Trypanosoma brucei GMP reductase 0.0241 1 0.5
Loa Loa (eye worm) GMP reductase 0.01 0.2292 0.2292
Trypanosoma cruzi GMP reductase 0.0241 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.01 0.2292 0.2063
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0227 0.9217 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0241 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0241 1 1
Brugia malayi GMP reductase 0.01 0.2292 0.2063
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0241 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0241 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.01 0.2292 0.2063
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0227 0.9217 0.5
Onchocerca volvulus Putative GMP reductase 0.01 0.2292 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0127 0.3735 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0241 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0241 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of MMP13 ChEMBL. 16942871
IC50 (binding) = 1 nM Inhibition of MMP13 ChEMBL. 16942871
Selectivity ratio (binding) = 57 Selectivity for MMP13 over MMP8 ChEMBL. 16942871
Selectivity ratio (binding) = 74 Selectivity for MMP13 over MMP2 ChEMBL. 16942871
Selectivity ratio (binding) = 158 Selectivity for MMP13 over MMP12 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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