Detailed information for compound 419179

Basic information

Technical information
  • TDR Targets ID: 419179
  • Name: 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
  • MW: 196.2 | Formula: C10H12O4
  • H donors: 1 H acceptors: 2 LogP: 1.19 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1O)OC)C(=O)C
  • InChi: 1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
  • InChiKey: OJOBTAOGJIWAGB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone
  • 1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
  • 2478-38-8
  • 3',5'-Dimethoxy-4'-hydroxyacetophenone
  • 3,5-Dimethoxy-4-hydroxyacetophenone
  • 38766_FLUKA
  • 4′-Hydroxy-3′,5′-dimethoxyacetophenone
  • 4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE
  • 4-08-00-02735 (Beilstein Handbook Reference)
  • 4-Hydroksy-3',5'-dwumetoksyacetofenon [Polish]
  • 4-hydroxy-3,5-dimethoxyacetophenone
  • Acetophenone, 4'-hydroxy-3',5'-dimethoxy-
  • Acetophenone, 3,5-dimethoxy-4-hydroxy-
  • Acetophenone, 4'-hydroxy-3',5'-dimethoxy- (8CI)
  • acetosyringone
  • Acetosyringon
  • Acetosyringenin
  • BRN 1966119
  • BSPBio_002850
  • C10664
  • CCRIS 7286
  • CHEBI:2404
  • D134406_ALDRICH
  • DivK1c_007051
  • EINECS 219-610-5
  • Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-
  • Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- (9CI)
  • InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H
  • KBio1_001995
  • KBio2_002450
  • KBio2_005018
  • KBio2_007586
  • KBio3_002070
  • KBioGR_002389
  • KBioSS_002457
  • NCGC00095819-01
  • SDCCGMLS-0066948.P001
  • SPBio_000418
  • SpecPlus_000955
  • Spectrum2_000429
  • SPECTRUM300610
  • Spectrum3_001115
  • Spectrum4_001953
  • Spectrum5_000695
  • Spectrum_001915
  • ST5308239
  • ZINC00156899

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Histone deacetylase family protein 0.0117 0.2534 0.2534
Echinococcus multilocularis histone deacetylase 7 0.0117 0.2534 0.2233
Echinococcus granulosus histone deacetylase 3 0.0408 1 1
Loa Loa (eye worm) histone deacetylase 11 0.0117 0.2534 0.2534
Echinococcus granulosus histone deacetylase 0.0117 0.2534 0.2233
Brugia malayi intermediate filament protein 0.0033 0.0387 0.0387
Schistosoma mansoni histone deacetylase 4 5 0.0117 0.2534 0.2233
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0408 1 1
Trypanosoma brucei histone deacetylase 1 0.0408 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Echinococcus multilocularis histone deacetylase 8 0.0117 0.2534 0.2233
Loa Loa (eye worm) hypothetical protein 0.0032 0.0371 0.0371
Trypanosoma cruzi histone deacetylase 1, putative 0.0408 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Loa Loa (eye worm) glutaminase 0.033 0.7997 0.7997
Schistosoma mansoni histone deacetylase 4 5 0.0117 0.2534 0.2233
Brugia malayi Histone deacetylase 1 0.0408 1 1
Echinococcus granulosus histone deacetylase 6 0.0117 0.2534 0.2233
Plasmodium falciparum histone deacetylase 1 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0387 0.0387
Giardia lamblia Histone deacetylase 0.0408 1 0.5
Schistosoma mansoni histone deacetylase 0.0408 1 1
Brugia malayi Histone deacetylase family protein 0.0117 0.2534 0.2534
Leishmania major histone deacetylase, putative 0.0408 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0408 1 1
Loa Loa (eye worm) histone deacetylase 0.0117 0.2534 0.2534
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0387 0.0387
Loa Loa (eye worm) histone deacetylase 7A 0.0117 0.2534 0.2534
Echinococcus granulosus histone deacetylase 6 0.0117 0.2534 0.2233
Echinococcus granulosus geminin 0.0205 0.4788 0.4578
Echinococcus granulosus histone deacetylase 1 0.0408 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0408 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0408 1 1
Echinococcus multilocularis histone deacetylase 6 0.0117 0.2534 0.2233
Loa Loa (eye worm) glutaminase 2 0.033 0.7997 0.7997
Echinococcus multilocularis geminin 0.0205 0.4788 0.4578
Schistosoma mansoni histone deacetylase hda2 0.0117 0.2534 0.2233
Schistosoma mansoni histone deacetylase 1 2 3 0.0117 0.2534 0.2233
Onchocerca volvulus Histone deacetylase 10 homolog 0.0117 0.2534 1
Echinococcus granulosus histone deacetylase 7 0.0117 0.2534 0.2233
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0408 1 1
Mycobacterium ulcerans glutaminase 0.033 0.7997 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4788 0.4578
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0408 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Schistosoma mansoni histone deacetylase hda2 0.0117 0.2534 0.2233
Toxoplasma gondii histone deacetylase HDAC2 0.0408 1 1
Brugia malayi glutaminase DH11.1 0.033 0.7997 0.7997
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0408 1 1
Echinococcus granulosus histone deacetylase 8 0.0117 0.2534 0.2233
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0387 0.0387
Schistosoma mansoni glutaminase 0.033 0.7997 0.7917
Loa Loa (eye worm) histone deacetylase 3 0.0408 1 1
Brugia malayi histone deacetylase 11 0.0117 0.2534 0.2534
Schistosoma mansoni hypothetical protein 0.0205 0.4788 0.4578
Echinococcus multilocularis histone deacetylase 6 0.0117 0.2534 0.2233
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0408 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0408 1 1
Schistosoma mansoni histone deacetylase 0.0408 1 1
Echinococcus multilocularis histone deacetylase 6 0.0117 0.2534 0.2233
Echinococcus multilocularis histone deacetylase 3 0.0408 1 1
Echinococcus multilocularis histone deacetylase 0.0117 0.2534 0.2233
Entamoeba histolytica histone deacetylase, putative 0.0408 1 0.5
Leishmania major histone deacetylase, putative 0.0408 1 1
Echinococcus granulosus histone deacetylase 6 0.0117 0.2534 0.2233
Loa Loa (eye worm) hypothetical protein 0.0117 0.2534 0.2534
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0387 0.0387
Loa Loa (eye worm) hypothetical protein 0.0408 1 1
Echinococcus multilocularis histone deacetylase 1 0.0408 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 104.7205556 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 115.4248275 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
log(1/ID50) (functional) = 2.8 Activity against caspase-mediated apoptosis in mouse L1210 cells ChEMBL. 16279782
log(1/ID50) (ADMET) = 3.06 Cytotoxicity against mouse L1210 cells ChEMBL. 16279782
Potency (functional) = 0.0071 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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

2 literature references were collected for this gene.

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