Detailed information for compound 1357062

Basic information

Technical information
  • TDR Targets ID: 1357062
  • Name: methyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoa te
  • MW: 222.194 | Formula: C11H10O5
  • H donors: 0 H acceptors: 2 LogP: 1.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C11H10O5/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9/h2-4H,5-6H2,1H3
  • InChiKey: QYNFBQXZTZKAEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-(1,3-benzodioxol-5-yl)-3-oxo-propanoate
  • 3-(1,3-benzodioxol-5-yl)-3-oxopropanoic acid methyl ester
  • 3-(1,3-benzodioxol-5-yl)-3-keto-propionic acid methyl ester
  • NCGC00165382-01
  • MLS000877728
  • SMR000472078
  • ZINC02575891
  • UPCMLD00NBDS-2-300:001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Niemann Pick C1 protein 0.0184 0.3952 0.3952
Echinococcus multilocularis sterol regulatory element binding protein 0.0184 0.3952 0.3952
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0448 1 1
Schistosoma mansoni patched 1 0.0184 0.3952 0.3952
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.021 0.4543 1
Echinococcus granulosus sterol regulatory element binding protein 0.0184 0.3952 0.3952
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.021 0.4543 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0184 0.3952 0.3952
Loa Loa (eye worm) hypothetical protein 0.0184 0.3952 0.3952
Onchocerca volvulus 0.0012 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0448 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.0184 0.3952 0.3952
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0448 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0448 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.021 0.4543 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0448 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0184 0.3952 0.3952
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0448 1 0.5
Echinococcus multilocularis protein patched 0.0184 0.3952 0.3952
Brugia malayi CHE-14 protein 0.0184 0.3952 0.3952
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.021 0.4543 0.5
Echinococcus multilocularis protein dispatched 1 0.0184 0.3952 0.3952
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0448 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0448 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0184 0.3952 0.3952

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0562 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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