TDR Targets

Basic information

Technical information

TDR Targets ID: 413890
Name: 2-methoxy-2-methyl-3-[5-[2-(5-methyl-2-phenyl -1,3-oxazol-4-yl)ethoxy]pyridin-2-yl]propanoi c acid
MW: 396.436 | Formula: C22H24N2O5
H donors: 1 H acceptors: 4 LogP: 3.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(C(=O)O)(Cc1ccc(cn1)OCCc1nc(oc1C)c1ccccc1)C
InChi: 1S/C22H24N2O5/c1-15-19(24-20(29-15)16-7-5-4-6-8-16)11-12-28-18-10-9-17(23-14-18)13-22(2,27-3)21(25)26/h4-10,14H,11-13H2,1-3H3,(H,25,26)
InChiKey: HLEQAMRJYWQJCX-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-methoxy-2-methyl-3-[5-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]-2-pyridyl]propanoic acid
2-methoxy-2-methyl-3-[5-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-2-pyridyl]propanoic acid
2-methoxy-2-methyl-3-[5-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]-2-pyridyl]propionic acid

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	Get druggable targets OG5_137778	All targets in OG5_137778
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0002	0.0002
Entamoeba histolytica	P-glyco protein 6, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0399	0.3226	0.4897
Trichomonas vaginalis	abcb9, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0002	0.0002
Brugia malayi	Matrixin family protein	0.0328	0.2615	0.3968
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0002	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0727	0.6028	1
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0002	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0002	0.0002
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1192	1	1
Entamoeba histolytica	P-glycoprotein-5	0.0022	0.0002	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0002	0.5
Plasmodium vivax	multidrug resistance protein 1, putative	0.0022	0.0002	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0399	0.3226	1
Entamoeba histolytica	P-glycoprotein-1	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0002	0.0002
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	abcb9, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.0328	0.2615	0.397
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0328	0.2615	0.397
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0002	0.0002
Onchocerca volvulus	Matrilysin homolog	0.0328	0.2615	0.4337
Entamoeba histolytica	P-glycoprotein-2, putative	0.0022	0.0002	0.5
Mycobacterium ulcerans	hydrolase	0.0399	0.3226	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0022	0.0002	0.5
Trichomonas vaginalis	taga, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	multidrug resistance protein 3	0.0022	0.0002	0.0003
Onchocerca volvulus		0.0465	0.3786	0.628
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0002	0.0002
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0002	0.0002
Brugia malayi	Matrixin family protein	0.0328	0.2615	0.3968
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0427	0.3461	0.6751
Brugia malayi	Matrixin family protein	0.0328	0.2615	0.3968
Brugia malayi	Matrixin family protein	0.0793	0.6588	1
Brugia malayi	Matrixin family protein	0.0328	0.2615	0.3968
Plasmodium falciparum	multidrug resistance protein 1	0.0022	0.0002	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Schistosoma mansoni	hypothetical protein	0.0465	0.3786	0.7385
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0002	0.0003
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0399	0.3226	0.4895
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0002	0.0003
Onchocerca volvulus		0.0328	0.2615	0.4337
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0622	0.5126	1
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0002	0.0002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0002	0.0002
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0002	0.0002
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0022	0.0002	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0022	0.0002	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0002	0.5
Brugia malayi	Hemopexin family protein	0.0465	0.3786	0.5746
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0002	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0328	0.2615	0.397
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0022	0.0002	0.0003
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0002	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0328	0.2615	0.397
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Loa Loa (eye worm)	matrixin family protein	0.0727	0.6028	0.915
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0328	0.2615	0.51
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0002	0.0002
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0002	0.5
Onchocerca volvulus	Matrilysin homolog	0.0727	0.6028	1
Loa Loa (eye worm)	matrixin family protein	0.0793	0.6588	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0399	0.3226	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0002	0.0002
Trichomonas vaginalis	abcb9, putative	0.0022	0.0002	0.5
Leishmania major	p-glycoprotein	0.0022	0.0002	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0002	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 104 %	Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone	ChEMBL.	16979341
Activity (functional)	= 104 %	Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone	ChEMBL.	16979341
Activity (functional)	= 114 %	Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331	ChEMBL.	16979341
Activity (functional)	= 114 %	Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331	ChEMBL.	16979341
EC50 (functional)	= 0.335 uM	Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay	ChEMBL.	16979341
EC50 (functional)	= 0.335 uM	Agonist activity at human PPAR gamma in HepG2 cells by PPAR-GAL4 transactivation assay	ChEMBL.	16979341
EC50 (functional)	= 0.882 uM	Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay	ChEMBL.	16979341
EC50 (functional)	= 0.882 uM	Agonist activity at human PPAR alpha in HepG2 cells by PPAR-GAL4 transactivation assay	ChEMBL.	16979341
Ki (binding)	= 1.6 uM	Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay	ChEMBL.	16979341
Ki (binding)	= 1.6 uM	Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay	ChEMBL.	16979341
Ki (binding)	= 4.8 uM	Displacement of radiolabeled GW2331 from human PPAR alpha by SPA assay	ChEMBL.	16979341
Ki (binding)	= 4.8 uM	Displacement of radiolabeled GW2331 from human PPAR alpha by SPA assay	ChEMBL.	16979341

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: CHEMBL222121
PubChem: 11463604

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 413890