TDR Targets

Basic information

Technical information

TDR Targets ID: 442383
Name: 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]met hoxy]-1-benzofuran-3-yl]acetic acid
MW: 383.782 | Formula: C20H14ClNO5
H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cc1coc2c1ccc(c2)OCc1noc(c1)c1ccc(cc1)Cl
InChi: 1S/C20H14ClNO5/c21-14-3-1-12(2-4-14)18-8-15(22-27-18)11-25-16-5-6-17-13(7-20(23)24)10-26-19(17)9-16/h1-6,8-10H,7,11H2,(H,23,24)
InChiKey: USGOBGVRHPNUJT-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-[6-[[5-(4-chlorophenyl)isoxazol-3-yl]methoxy]benzofuran-3-yl]acetic acid
2-[6-[[5-(4-chlorophenyl)-3-isoxazolyl]methoxy]-3-benzofuranyl]acetic acid
2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzofuran-3-yl]ethanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	peroxisome proliferator-activated receptor delta	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma japonicum	IPR008946,Nuclear receptor, ligand-binding,domain-containing	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	Get druggable targets OG5_137778	All targets in OG5_137778

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor delta	441 aa	369 aa	24.7 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor alpha	468 aa	397 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0361	0.6454	0.5
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0188	0.3048	0.3579
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0361	0.6454	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0188	0.3048	0.3579
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0188	0.3048	0.3048
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0188	0.3048	0.3579
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0361	0.6454	0.4899
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0361	0.6454	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0465	0.8516	0.7915
Loa Loa (eye worm)	hypothetical protein	0.0188	0.3048	0.3048
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.054	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Brugia malayi	Protein kinase domain containing protein	0.0188	0.3048	0.3048
Echinococcus granulosus	protein kinase c iota type	0.0188	0.3048	0.3579
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0406	0.7347	0.7347
Loa Loa (eye worm)	TK/ALK protein kinase	0.0463	0.8478	0.8478
Brugia malayi	hypothetical protein	0.0055	0.0428	0.0428
Trichomonas vaginalis	AGC family protein kinase	0.0188	0.3048	0.0231
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0188	0.3048	0.3048
Loa Loa (eye worm)	AGC/AKT protein kinase	0.054	1	1
Brugia malayi	Hr1 repeat family protein	0.0188	0.3048	0.3048
Echinococcus granulosus	NDR protein kinase	0.0188	0.3048	0.3579
Echinococcus multilocularis	rac serine:threonine kinase	0.0361	0.6454	0.7579
Entamoeba histolytica	protein kinase, putative	0.054	1	1
Entamoeba histolytica	protein kinase, putative	0.0465	0.8516	0.7865
Echinococcus granulosus	nervana 2	0.0352	0.629	0.7386
Trichomonas vaginalis	AGC family protein kinase	0.0188	0.3048	0.0231
Brugia malayi	Protein kinase domain containing protein	0.0465	0.8516	0.8516
Echinococcus granulosus	MAM	0.0055	0.0428	0.0502
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0465	0.8516	0.8516
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0428	0.0428
Schistosoma mansoni	atypical protein kinase C	0.0188	0.3048	0.3579
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0428	0.0428
Trichomonas vaginalis	AGC family protein kinase	0.0465	0.8516	0.7915
Echinococcus multilocularis	MAM	0.0055	0.0428	0.0502
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Trichomonas vaginalis	AGC family protein kinase	0.0188	0.3048	0.0231
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0188	0.3048	0.3048
Echinococcus granulosus	Glutaredoxin protein 5	0.0352	0.629	0.7386
Onchocerca volvulus		0.0055	0.0428	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.054	1	0.5
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0361	0.6454	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0465	0.8516	1
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0465	0.8516	0.8516
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0432	0.7872	0.9244
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0361	0.6454	0.4899
Echinococcus granulosus	serine threonine protein kinase nrc	0.0361	0.6454	0.7579
Schistosoma mansoni	hypothetical protein	0.0055	0.0428	0.0502
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Echinococcus multilocularis	protein kinase c iota type	0.0188	0.3048	0.3579
Trichomonas vaginalis	AGC family protein kinase	0.0188	0.3048	0.0231
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0361	0.6454	0.7579
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0352	0.629	0.7386
Brugia malayi	protein kinase C II.	0.0188	0.3048	0.3048
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0188	0.3048	0.3579
Schistosoma mansoni	serine/threonine kinase	0.0188	0.3048	0.3579
Brugia malayi	Protein kinase domain containing protein	0.054	1	1
Echinococcus multilocularis	nervana 2	0.0352	0.629	0.7386
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0188	0.3048	0.3579
Brugia malayi	Protein kinase domain containing protein	0.0188	0.3048	0.3048
Trichomonas vaginalis	AGC family protein kinase	0.0465	0.8516	0.7915
Schistosoma mansoni	serine/threonine-protein kinase	0.0361	0.6454	0.7579
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0465	0.8516	0.8516
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0188	0.3048	0.3048
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0188	0.3048	0.3579
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0188	0.3048	0.3579
Echinococcus multilocularis	serine threonine protein kinase	0.0188	0.3048	0.3579
Entamoeba histolytica	protein kinase, putative	0.054	1	1
Trypanosoma cruzi	Protein kinase B	0.0361	0.6454	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0188	0.3048	0.3048
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0188	0.3048	0.3579
Echinococcus granulosus	serine/threonine protein kinase	0.0361	0.6454	0.7579
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0188	0.3048	0.3579
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0465	0.8516	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0188	0.3048	0.3579
Echinococcus multilocularis	Glutaredoxin protein 5	0.0352	0.629	0.7386
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Giardia lamblia	Kinase, AGC PKA	0.0361	0.6454	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0188	0.3048	0.3048
Entamoeba histolytica	protein kinase, putative	0.054	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579
Entamoeba histolytica	protein kinase 2, putative	0.0361	0.6454	0.4899
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0361	0.6454	0.7579
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0188	0.3048	0.3579
Echinococcus multilocularis	nervana 2	0.0352	0.629	0.7386
Toxoplasma gondii	AGC kinase	0.054	1	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0188	0.3048	0.3579
Echinococcus granulosus	protein kinase C gamma type	0.0188	0.3048	0.3579
Echinococcus multilocularis	protein kinase c epsilon type	0.0188	0.3048	0.3579
Brugia malayi	Protein kinase domain containing protein	0.0463	0.8481	0.8481
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0428	0.0428
Schistosoma mansoni	hypothetical protein	0.0055	0.0428	0.0502
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0352	0.629	0.7386
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0188	0.3048	0.3579
Trichomonas vaginalis	AGC family protein kinase	0.054	1	1
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0465	0.8516	1
Onchocerca volvulus		0.0055	0.0428	1
Echinococcus granulosus	nervana 2	0.0352	0.629	0.7386
Schistosoma mansoni	serine/threonine-protein kinase	0.0361	0.6454	0.7579
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.3048	0.3579

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 323 nM	Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay	ChEMBL.	17512197
EC50 (functional)	= 323 nM	Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay	ChEMBL.	17512197
IC50 (binding)	= 81 nM	Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA	ChEMBL.	17512197
IC50 (binding)	= 81 nM	Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA	ChEMBL.	17512197
IC50 (binding)	= 2380 nM	Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA	ChEMBL.	17512197
IC50 (binding)	= 2380 nM	Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA	ChEMBL.	17512197
IC50 (binding)	> 10000 nM	Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA	ChEMBL.	17512197
IC50 (binding)	> 10000 nM	Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA	ChEMBL.	17512197
Ratio IC50 (binding)	= 29	Selectivity for human PPARdelta over human PPARalpha	ChEMBL.	17512197

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

ChEMBL: CHEMBL391068
PubChem: 22504857

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 442383