Detailed information for compound 335992

Basic information

Technical information
  • TDR Targets ID: 335992
  • Name: 2-(1-benzofuran-2-yl)-1-(2,4-dihydroxyphenyl) ethanone
  • MW: 268.264 | Formula: C16H12O4
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(c(c1)O)C(=O)Cc1cc2c(o1)cccc2
  • InChi: 1S/C16H12O4/c17-11-5-6-13(14(18)8-11)15(19)9-12-7-10-3-1-2-4-16(10)20-12/h1-8,17-18H,9H2
  • InChiKey: BSEPKUCEKATJSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(benzofuran-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
  • 2-(2-benzofuranyl)-1-(2,4-dihydroxyphenyl)ethanone
  • STOCK1N-07072
  • Ethanone, 2-(2-benzofuryl)-1-(2,4-dihydroxyphenyl)-
  • ZINC00407254
  • Oprea1_852707

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma cruzi cysteine peptidase, putative 0.1197 0.4384 0.3845
Brugia malayi Cathepsin L-like cysteine proteinase 0.0826 0.2962 0.2962
Loa Loa (eye worm) fibroinase 0.1197 0.4384 0.4384
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Loa Loa (eye worm) ctsf protein 0.1197 0.4384 0.4384
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0652 0.2298 0.1559
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine proteinase 1, putative 0.0652 0.2298 0.4054
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1197 0.4384 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0281 0.0876 0.0876
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2663 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.1197 0.4384 0.3845
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Plasmodium falciparum cysteine proteinase falcipain 2b 0.1197 0.4384 1
Onchocerca volvulus Cathepsin L homolog 0.1197 0.4384 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2663 1 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Brugia malayi cahepsin L-like non-peptiedase homolog 0.0281 0.0876 0.0876
Trypanosoma cruzi cysteine peptidase, putative 0.1197 0.4384 0.3845
Schistosoma mansoni cathepsin F (C01 family) 0.1197 0.4384 0.3845
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Brugia malayi Papain family cysteine protease containing protein 0.0281 0.0876 0.0876
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Echinococcus multilocularis cysteine protease 0.1197 0.4384 0.3845
Brugia malayi cathepsin F-like cysteine proteinase 0.0371 0.1222 0.1222
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1197 0.4384 0.3845
Plasmodium falciparum cysteine proteinase falcipain 3 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2663 1 1
Echinococcus granulosus cathepsin L cysteine protease 0.0652 0.2298 0.1559
Toxoplasma gondii cathepsin B 0.1018 0.3698 0.8044
Echinococcus multilocularis cysteine protease 0.1197 0.4384 0.3845
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0281 0.0876 0.0876
Onchocerca volvulus 0.1197 0.4384 1
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Brugia malayi cathepsin L-like cysteine proteinase 0.0281 0.0876 0.0876
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0826 0.2962 0.2286
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1197 0.4384 0.3845
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Plasmodium vivax vivapain-2 0.1197 0.4384 1
Plasmodium vivax vivapain-3 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0281 0.0876 0.0876
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0826 0.2962 0.5946
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma cruzi cysteine peptidase, putative 0.0652 0.2298 0.1559
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0281 0.0876 0.0876
Entamoeba histolytica cysteine proteinase, putative 0.1197 0.4384 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0371 0.1222 0.1222
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.1197 0.4384 0.3845
Plasmodium falciparum cysteine proteinase falcipain 1 0.0652 0.2298 0.4054
Onchocerca volvulus Cathepsin L homolog 0.1197 0.4384 1
Trypanosoma cruzi cysteine peptidase, putative 0.0371 0.1222 0.0379
Trypanosoma cruzi cysteine proteinase, putative 0.0652 0.2298 0.1559
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0652 0.2298 0.1559
Brugia malayi cathepsin Z-like cysteine proteinase 0.0281 0.0876 0.0876
Brugia malayi cathepsin L-like precursor 0.0826 0.2962 0.2962
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Onchocerca volvulus 0.1197 0.4384 1
Entamoeba histolytica cysteine proteinase, putative 0.0652 0.2298 0.4054
Echinococcus granulosus cathepsin l1 0.0826 0.2962 0.2286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus multilocularis cathepsin b 0.2663 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.1197 0.4384 0.3845
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.2663 1 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.1222 0.1222
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Loa Loa (eye worm) hypothetical protein 0.0371 0.1222 0.1222
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Trypanosoma cruzi cysteine peptidase, putative 0.1197 0.4384 0.3845
Loa Loa (eye worm) hypothetical protein 0.0371 0.1222 0.1222
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Giardia lamblia Cathepsin B precursor 0.1018 0.3698 1
Onchocerca volvulus 0.1197 0.4384 1
Echinococcus granulosus cathepsin L 0.0652 0.2298 0.1559
Onchocerca volvulus 0.0826 0.2962 0.5946
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Toxoplasma gondii cathepsin CPL 0.1197 0.4384 1
Brugia malayi Papain family cysteine protease containing protein 0.1197 0.4384 0.4384
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Brugia malayi Papain family cysteine protease containing protein 0.0652 0.2298 0.2298
Loa Loa (eye worm) papain family cysteine protease containing protein 0.1197 0.4384 0.4384
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0826 0.2962 0.5946
Entamoeba histolytica cysteine proteinase, putative 0.0652 0.2298 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus granulosus cathepsin l1 0.1197 0.4384 0.3845
Echinococcus granulosus cysteine protease 0.0652 0.2298 0.1559
Echinococcus granulosus cathepsin b 0.2663 1 1
Echinococcus multilocularis cathepsin L 0.0652 0.2298 0.1559
Onchocerca volvulus Cathepsin F homolog 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine protease, putative 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1018 0.3698 0.8044
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0848 0.3048 0.238
Brugia malayi Cathepsin L-like precursor 0.0826 0.2962 0.2962
Brugia malayi cathepsin Z-like cysteine proteinase 0.0281 0.0876 0.0876
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1018 0.3698 0.3093
Brugia malayi Cathepsin L-like precursor 0.0371 0.1222 0.1222
Loa Loa (eye worm) hypothetical protein 0.0826 0.2962 0.2962
Brugia malayi Papain family cysteine protease containing protein 0.0281 0.0876 0.0876
Onchocerca volvulus 0.1197 0.4384 1
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Entamoeba histolytica cysteine proteinase, putative 0.0652 0.2298 0.4054
Loa Loa (eye worm) hypothetical protein 0.0826 0.2962 0.2962
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1197 0.4384 1
Plasmodium vivax unspecified product 0.0371 0.1222 0.0987
Brugia malayi Papain family cysteine protease containing protein 0.0281 0.0876 0.0876
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1018 0.3698 0.3093
Trypanosoma cruzi cysteine peptidase, putative 0.1197 0.4384 0.3845
Plasmodium falciparum cysteine proteinase falcipain 2a 0.1197 0.4384 1
Plasmodium vivax vivapain-1 0.0652 0.2298 0.4054
Brugia malayi Cathepsin L-like precursor 0.0826 0.2962 0.2962
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Entamoeba histolytica cysteine proteinase 2 0.0652 0.2298 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0652 0.2298 0.1559
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Leishmania major cysteine peptidase A (CPA) 0.1197 0.4384 1
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Giardia lamblia Cathepsin B precursor 0.1018 0.3698 1
Loa Loa (eye worm) cysteine protease 0.1197 0.4384 0.4384
Loa Loa (eye worm) cathepsin B 0.1018 0.3698 0.3698
Schistosoma mansoni cathepsin s 0.0371 0.1222 0.0379
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Brugia malayi cathepsin L precursor 0.0281 0.0876 0.0876
Onchocerca volvulus 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.1197 0.4384 1
Plasmodium vivax vivapain-2 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1197 0.4384 0.3845
Brugia malayi Papain family cysteine protease containing protein 0.0652 0.2298 0.2298
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0371 0.1222 0.1222
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1197 0.4384 0.3845
Onchocerca volvulus 0.1197 0.4384 1
Giardia lamblia Cathepsin B precursor 0.1018 0.3698 1
Loa Loa (eye worm) hypothetical protein 0.0826 0.2962 0.2962
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Brugia malayi fibroinase precursor 0.0281 0.0876 0.0876
Loa Loa (eye worm) hypothetical protein 0.1197 0.4384 0.4384
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.2663 1 1
Echinococcus granulosus cathepsin b 0.2663 1 1
Trypanosoma cruzi cysteine protease, putative 0.0652 0.2298 0.1559
Loa Loa (eye worm) hypothetical protein 0.2663 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0652 0.2298 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1197 0.4384 1
Trypanosoma cruzi cruzipain precursor, putative 0.1197 0.4384 0.3845
Schistosoma mansoni cathepsin F (C01 family) 0.0826 0.2962 0.2286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Echinococcus multilocularis cathepsin b 0.2663 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.1197 0.4384 0.4384
Trypanosoma cruzi cruzipain precursor, putative 0.0371 0.1222 0.0379
Loa Loa (eye worm) hypothetical protein 0.0281 0.0876 0.0876
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0652 0.2298 0.1559
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0652 0.2298 0.1559
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Brugia malayi Cathepsin L-like precursor 0.1197 0.4384 0.4384
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1197 0.4384 1
Plasmodium vivax unspecified product 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Entamoeba histolytica cysteine protease, putative 0.0652 0.2298 0.4054
Leishmania major cathepsin L-like protease 0.1197 0.4384 1
Entamoeba histolytica cysteine proteinase, putative 0.0826 0.2962 0.5946
Onchocerca volvulus 0.1197 0.4384 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.1018 0.3698 0.6711
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1197 0.4384 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 43000 nM BindingDB_Patents: Binding Assay. The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competitive binding assay using purified baculovirus-expressed human ER beta or ER alpha and a fluorescent estrogen ligand EL Red (PanVera Corp.). ChEMBL. No reference
IC50 (binding) = 85700 nM Binding Assay BINDINGDB. No reference
IC50 (binding) = 43 uM Binding affinity for human Estrogen receptor beta ChEMBL. 15887952
IC50 (binding) = 43 uM Binding affinity for human Estrogen receptor beta ChEMBL. 15887952
IC50 (binding) = 85.7 uM Binding affinity for human Estrogen receptor Alpha ChEMBL. 15887952
IC50 (binding) = 85.7 uM Binding affinity for human Estrogen receptor Alpha ChEMBL. 15887952
Selectivity (binding) = 1.99 Selectivity for Estrogen receptors alpha and beta ChEMBL. 15887952

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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