Detailed information for compound 1582817

Basic information

Technical information
  • TDR Targets ID: 1582817
  • Name: 3,3-di(propan-2-yl)-2-benzofuran-1-one
  • MW: 218.292 | Formula: C14H18O2
  • H donors: 0 H acceptors: 1 LogP: 3.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1(OC(=O)c2c1cccc2)C(C)C)C
  • InChi: 1S/C14H18O2/c1-9(2)14(10(3)4)12-8-6-5-7-11(12)13(15)16-14/h5-10H,1-4H3
  • InChiKey: WOMQEDDXWHIJSZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 3,3-diisopropylisobenzofuran-1-one
  • 3,3-diisopropyl-1-isobenzofuranone
  • SMR000224820
  • ZINC00346131
  • AE-562/12222968
  • 3,3-diisopropyl-2-benzofuran-1(3H)-one
  • MLS000702183

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0075 0.2145 0.2145
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Schistosoma mansoni hypothetical protein 0.0075 0.2145 0.2145
Trichomonas vaginalis amylase, putative 0.0075 0.2145 0.5
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0075 0.2145 0.2145
Loa Loa (eye worm) hypothetical protein 0.0075 0.2145 0.2145
Trichomonas vaginalis amylase, putative 0.0075 0.2145 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4409 0.4409
Echinococcus multilocularis alpha glucosidase 0.0314 1 1
Schistosoma mansoni alpha-amylase 0.0314 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.4409 0.4409
Trichomonas vaginalis amylase, putative 0.0075 0.2145 0.5
Toxoplasma gondii glycosyltransferase 0.0075 0.2145 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0075 0.2145 0.5
Chlamydia trachomatis glycogen hydrolase 0.0075 0.2145 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4409 0.4409
Loa Loa (eye worm) alpha amylase 0.0314 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Schistosoma mansoni alpha-amylase 0.0314 1 1
Schistosoma mansoni starch branching enzyme II 0.0075 0.2145 0.2145
Trichomonas vaginalis starch branching enzyme II, putative 0.0075 0.2145 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.0314 1 1
Schistosoma mansoni alpha-amylase 0.0314 1 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0075 0.2145 0.2145
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0075 0.2145 0.5
Schistosoma mansoni alpha-amylase 0.0314 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Echinococcus granulosus alpha glucosidase 0.0314 1 1
Trichomonas vaginalis amylase, putative 0.0075 0.2145 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.2145 0.5
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0075 0.2145 0.2145
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Schistosoma mansoni alpha-amylase 0.0314 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Loa Loa (eye worm) alpha amylase 0.0314 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0075 0.2145 0.2145
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0314 1 1
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0314 1 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0314 1 1
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0075 0.2145 0.5
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0075 0.2145 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0075 0.2145 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.0314 1 1
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0314 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.2145 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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