Detailed information for compound 980389

Basic information

Technical information
  • TDR Targets ID: 980389
  • Name: 1-(3,4-dimethoxyphenyl)propan-1-one
  • MW: 194.227 | Formula: C11H14O3
  • H donors: 0 H acceptors: 1 LogP: 2.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)c1ccc(c(c1)OC)OC
  • InChi: 1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
  • InChiKey: SBMSBQOMJGZBRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1835-04-7
  • MLS001048910
  • SMR000387103
  • STK043726
  • AI3-23454
  • 1-(3,4-Dimethoxy-phenyl)-propan-1-one
  • BAS 00110829
  • ghl.PD_Mitscher_leg0.580
  • ZINC00370286
  • 1-(3,4-Dimethoxyphenyl)-1-propanone
  • 1-Propanone, 1-(3,4-dimethoxyphenyl)-
  • 3',4'-Dimethoxypropiophenone
  • 3,4-Dimethoxyphenyl ethyl ketone
  • 3,4-Dimethoxypropiophenone
  • NSC16954
  • Propiophenone, 3',4'-dimethoxy-
  • Propioveratrone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.017 0.5046 0.7091
Brugia malayi Nuclear hormone receptor family member nhr-19 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Onchocerca volvulus 0.017 0.5046 0.5768
Loa Loa (eye worm) nuclear hormone receptor 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.017 0.5046 0.7091
Schistosoma mansoni steroid hormone receptor ad4bp 0.017 0.5046 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.017 0.5046 0.7091
Echinococcus granulosus retinoic acid receptor rxr beta a 0.017 0.5046 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.017 0.5046 0.7091
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.017 0.5046 1
Brugia malayi Pre-SET motif family protein 0.0215 0.7116 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.017 0.5046 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.017 0.5046 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.017 0.5046 0.7091
Brugia malayi Nuclear hormone receptor family member nhr-25 0.017 0.5046 0.7091
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.017 0.5046 0.5768
Schistosoma mansoni nuclear receptor 0.008 0.0919 0.0973
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.017 0.5046 1
Brugia malayi Steroid receptor seven-up type 2 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.009 0.1361 0.1912
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.008 0.0919 0.0973
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.008 0.0919 0.0683
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.009 0.1361 0.1071
Brugia malayi nuclear hormone receptor 0.008 0.0919 0.1291
Schistosoma mansoni nuclear hormone receptor 0.008 0.0919 0.0973
Loa Loa (eye worm) steroid hormone receptor 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.009 0.1361 0.1912
Brugia malayi Nuclear hormone receptor family member nhr-1 0.017 0.5046 0.7091
Brugia malayi Nuclear hormone receptor E75 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-31 0.017 0.5046 0.7091
Schistosoma mansoni coup transcription factor 0.017 0.5046 1
Brugia malayi nuclear receptor NHR-67 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.017 0.5046 0.7091
Brugia malayi ecdysone receptor 0.008 0.0919 0.1291
Brugia malayi bZIP transcription factor family protein 0.0087 0.1221 0.1716
Brugia malayi nuclear hormone receptor family member nhr-6 0.008 0.0919 0.1291
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0087 0.1221 0.0732
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.017 0.5046 0.7091
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.017 0.5046 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.008 0.0919 0.0973
Brugia malayi hypothetical protein 0.0068 0.0364 0.0512
Echinococcus granulosus ecdysone induced protein 78C 0.017 0.5046 1
Brugia malayi hypothetical protein 0.009 0.1361 0.1912
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.017 0.5046 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.009 0.1361 0.194
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Onchocerca volvulus Bile acid receptor homolog 0.017 0.5046 0.5768
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Schistosoma mansoni nuclear receptor nhr-48 0.008 0.0919 0.0973
Schistosoma mansoni nuclear hormone receptor 0.017 0.5046 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.017 0.5046 1
Onchocerca volvulus 0.008 0.0919 0.0683
Brugia malayi Nuclear hormone receptor family member nhr-3 0.017 0.5046 0.7091
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.017 0.5046 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1361 0.1912
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Brugia malayi nuclear receptor RXR 0.009 0.1361 0.1912
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.008 0.0919 0.0683
Schistosoma mansoni Tr4/Tr2 (homologue) 0.017 0.5046 1
Echinococcus multilocularis FTZ F1 alpha 0.017 0.5046 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.017 0.5046 1
Brugia malayi tailless protein 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor E75 0.008 0.0919 0.1291
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.017 0.5046 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.017 0.5046 0.7091
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.008 0.0919 0.1291
Schistosoma mansoni retinoid-x-receptor (RXR) 0.017 0.5046 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0087 0.1221 0.0732
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.017 0.5046 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.017 0.5046 1
Brugia malayi ecdysteroid receptor 0.017 0.5046 0.7091
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Schistosoma mansoni thyroid hormone receptor 0.017 0.5046 1
Brugia malayi Nuclear hormone receptor-like 1 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.009 0.1361 0.1912
Brugia malayi hypothetical protein 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.009 0.1361 0.1912
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.009 0.1361 0.1071
Brugia malayi hypothetical protein 0.009 0.1361 0.1912
Brugia malayi nuclear receptor RXR 0.008 0.0919 0.1291
Brugia malayi nuclear hormone receptor 0.017 0.5046 0.7091
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.017 0.5046 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.017 0.5046 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1111 0.1562
Brugia malayi orphan nuclear receptor NR2E1 0.008 0.0919 0.1291
Schistosoma mansoni RAR-like nuclear receptor 0.017 0.5046 1
Schistosoma mansoni nuclear receptor 0.008 0.0919 0.0973
Schistosoma mansoni zinc finger protein 0.008 0.0919 0.0973
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Brugia malayi Nuclear hormone receptor family member nhr-40 0.017 0.5046 0.7091
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.009 0.1361 0.1912
Loa Loa (eye worm) hypothetical protein 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor-like 1 0.009 0.1361 0.1912
Brugia malayi steroid hormone receptor 0.017 0.5046 0.7091
Onchocerca volvulus Protein ultraspiracle homolog 0.017 0.5046 0.5768
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.009 0.1361 0.194
Echinococcus granulosus FTZ F1 alpha 0.017 0.5046 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.017 0.5046 1
Loa Loa (eye worm) DR-78 0.008 0.0919 0.1291
Schistosoma mansoni retinoic acid receptor RXR 0.017 0.5046 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-19 0.017 0.5046 0.7091
Onchocerca volvulus 0.0245 0.8481 1
Onchocerca volvulus 0.008 0.0919 0.0683
Brugia malayi hypothetical protein 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor family member nhr-49 0.017 0.5046 0.7091
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.7116 1
Schistosoma mansoni nuclear hormone receptor 0.008 0.0919 0.0973
Echinococcus granulosus jun protein 0.0087 0.1221 0.0732
Loa Loa (eye worm) nuclear receptor NHR-67 0.008 0.0919 0.1291
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291
Brugia malayi Nuclear hormone receptor-like 1 0.009 0.1361 0.1912
Schistosoma mansoni thyroid hormone receptor 0.017 0.5046 1
Echinococcus multilocularis jun protein 0.0087 0.1221 0.0732
Brugia malayi nuclear hormone receptor family member odr-7 0.008 0.0919 0.1291
Brugia malayi photoreceptor-specific nuclear receptor 0.017 0.5046 0.7091
Trichomonas vaginalis set domain proteins, putative 0.0245 0.8481 0.5
Brugia malayi nuclear receptor NHR-88 0.008 0.0919 0.1291
Brugia malayi conserved hypotetical protein 0.008 0.0919 0.1291
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.017 0.5046 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.008 0.0919 0.1291
Brugia malayi nuclear receptor NHR-88 0.017 0.5046 0.7091
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.017 0.5046 1
Echinococcus multilocularis ecdysone induced protein 78C 0.017 0.5046 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.017 0.5046 0.7091
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.017 0.5046 0.7091
Loa Loa (eye worm) hypothetical protein 0.008 0.0919 0.1291

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antifungal activity against Cryptococcus neoformans ATCC 32264 by agar dilution method ChEMBL. 10543891
Activity (functional) Antifungal activity against Saccharomyces cerevisiae ATCC 9763 by agar dilution method ChEMBL. 10543891
Activity (functional) Antifungal activity against Candida albicans ATCC 10231 by agar dilution method ChEMBL. 10543891
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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