TDR Targets

Basic information

Technical information

TDR Targets ID: 174722
Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4- yl)ethoxy]phenyl]-2-(propylamino)propanoic ac id
MW: 408.49 | Formula: C24H28N2O4
H donors: 2 H acceptors: 3 LogP: 2.44 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCN[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChi: 1S/C24H28N2O4/c1-3-14-25-22(24(27)28)16-18-9-11-20(12-10-18)29-15-13-21-17(2)30-23(26-21)19-7-5-4-6-8-19/h4-12,22,25H,3,13-16H2,1-2H3,(H,27,28)/t22-/m0/s1
InChiKey: RDGUFKZGMLPVHL-QFIPXVFZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2S)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-(propylamino)propanoic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]-2-(propylamino)propanoic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-(propylamino)propionic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-propylaminopropanoic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-propylamino-propanoic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]-2-propylaminopropanoic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-propylamino-propionic acid
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-propylamino-propanoic 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 japonicum	ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative	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
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
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor alpha	468 aa	397 aa	25.4 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Toxoplasma gondii	AGC kinase	0.1078	0.1296	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.497	0.7048	0.6781
Echinococcus multilocularis	protein kinase c epsilon type	0.1998	0.2655	0.1992
Brugia malayi	RhoGAP domain containing protein	0.0762	0.0829	0.0982
Schistosoma mansoni	serine/threonine protein kinase	0.0762	0.0829	0.0512
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.1078	0.1296	0.1585
Schistosoma mansoni	protein kinase C mu	0.0785	0.0864	0.0548
Echinococcus granulosus	serine:threonine protein kinase N2	0.1078	0.1296	0.0509
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1078	0.1296	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1078	0.1296	0.1585
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0762	0.0829	0.1014
Echinococcus multilocularis	protein kinase c iota type	0.1839	0.2421	0.1737
Brugia malayi	Pleckstrin Homology Domain	0.0762	0.0829	0.0982
Brugia malayi	Ras association domain family 1 isoform A	0.0762	0.0829	0.0982
Brugia malayi	Protein kinase c protein 2	0.5913	0.8442	1
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Schistosoma mansoni	serine/threonine protein kinase	0.6967	1	1
Loa Loa (eye worm)	raf kinase	0.0762	0.0829	0.1014
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.6967	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.1078	0.1296	0.0995
Brugia malayi	diacylglycerol kinase	0.0762	0.0829	0.0982
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.1078	0.1296	0.1585
Schistosoma mansoni	protein kinase C	0.092	0.1063	0.0754
Schistosoma mansoni	serine/threonine protein kinase	0.6967	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0762	0.0829	0.0512
Brugia malayi	Variant SH3 domain containing protein	0.0762	0.0829	0.0982
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0785	0.0864	0.1057
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Brugia malayi	Protein kinase domain containing protein	0.1078	0.1296	0.1535
Brugia malayi	RhoGEF domain containing protein	0.0762	0.0829	0.0982
Loa Loa (eye worm)	hypothetical protein	0.5731	0.8173	1
Echinococcus granulosus	NDR protein kinase	0.1078	0.1296	0.0509
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.1078	0.1296	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.1078	0.1296	0.0995
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Schistosoma mansoni	serine/threonine protein kinase	0.1078	0.1296	0.0995
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0762	0.0829	0.0512
Schistosoma mansoni	vav2	0.0762	0.0829	0.0512
Schistosoma mansoni	atypical protein kinase C	0.1839	0.2421	0.216
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Schistosoma mansoni	serine/threonine kinase	0.1078	0.1296	0.0995
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1078	0.1296	0.0509
Brugia malayi	Protein kinase domain containing protein	0.0785	0.0864	0.1023
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0785	0.0864	0.1057
Loa Loa (eye worm)	AGC/NDR protein kinase	0.1078	0.1296	0.1585
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0762	0.0829	0.1014
Loa Loa (eye worm)	hypothetical protein	0.497	0.7048	0.8623
Entamoeba histolytica	protein kinase, putative	0.1078	0.1296	1
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.1078	0.1296	0.0509
Schistosoma mansoni	diacylglycerol kinase theta	0.0762	0.0829	0.0512
Echinococcus granulosus	protein kinase c epsilon type	0.1998	0.2655	0.1992
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.1078	0.1296	0.0509
Brugia malayi	diacylglycerol kinase	0.0762	0.0829	0.0982
Onchocerca volvulus		0.092	0.1063	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0762	0.0829	0.0512
Echinococcus multilocularis	RNA directed DNA polymerase	0.497	0.7048	0.6781
Schistosoma mansoni	rac gtpase activating protein	0.0762	0.0829	0.0512
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1078	0.1296	0.1585
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.1078	0.1296	0.0509
Loa Loa (eye worm)	hypothetical protein	0.092	0.1063	0.13
Brugia malayi	p70 ribosomal S6 kinase beta	0.1078	0.1296	0.1535
Echinococcus multilocularis	serine:threonine protein kinase 38	0.1078	0.1296	0.0509
Echinococcus granulosus	RNA directed DNA polymerase	0.497	0.7048	0.6781
Entamoeba histolytica	protein kinase, putative	0.1078	0.1296	1
Brugia malayi	protein kinase C II.	0.1998	0.2655	0.3145
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.092	0.1063	0.0255
Echinococcus multilocularis	unc 13 (munc13)	0.092	0.1063	0.0255
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.092	0.1063	0.0255
Schistosoma mansoni	unc-13 (munc13)	0.092	0.1063	0.0754
Schistosoma mansoni	serine/threonine protein kinase	0.1078	0.1296	0.0995
Schistosoma mansoni	serine/threonine protein kinase	0.0785	0.0864	0.0548
Echinococcus granulosus	protein kinase c iota type	0.1839	0.2421	0.1737
Echinococcus granulosus	protein kinase C gamma type	0.6205	0.8874	0.8772
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.5151	0.7316	0.8951
Echinococcus granulosus	unc 13 munc13	0.092	0.1063	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0785	0.0864	0.0038
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0762	0.0829	0.1014
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Brugia malayi	C1-like domain containing protein	0.0785	0.0864	0.1023
Schistosoma mansoni	unc-13 (munc13)	0.092	0.1063	0.0754
Entamoeba histolytica	protein kinase, putative	0.1078	0.1296	1
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Brugia malayi	Hr1 repeat family protein	0.1078	0.1296	0.1535
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0785	0.0864	0.1023
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.1078	0.1296	0.1585
Brugia malayi	RhoGAP domain containing protein	0.0762	0.0829	0.0982
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.1998	0.2655	0.3249
Echinococcus multilocularis	serine threonine protein kinase	0.6205	0.8874	0.8772
Schistosoma mansoni	serine/threonine protein kinase	0.0785	0.0864	0.0548
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.1078	0.1296	0.0509
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.1078	0.1296	0.1585
Trichomonas vaginalis	AGC family protein kinase	0.1078	0.1296	1
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0762	0.0829	0.1014
Brugia malayi	Protein kinase domain containing protein	0.1078	0.1296	0.1535
Brugia malayi	protein kinase C3,putative	0.0785	0.0864	0.1023
Schistosoma mansoni	hypothetical protein	0.0762	0.0829	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Entamoeba histolytica	protein kinase, putative	0.1078	0.1296	1
Schistosoma mansoni	serine/threonine protein kinase	0.1998	0.2655	0.2402
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0785	0.0864	0.0038
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.1078	0.1296	0.0509
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014
Loa Loa (eye worm)	hypothetical protein	0.1078	0.1296	0.1585
Brugia malayi	Protein kinase domain containing protein	0.1078	0.1296	0.1535
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1078	0.1296	0.0509
Schistosoma mansoni	protein kinase C mu	0.0762	0.0829	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0762	0.0829	0.1014

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 6.08	Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay	ChEMBL.	No reference
EC50 (binding)	= 6.62	Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay	ChEMBL.	No reference
EC50 (functional)	= 240 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
EC50 (functional)	= 240 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
EC50 (functional)	= 830 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
EC50 (functional)	= 830 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
Ki (binding)	= 52 nM	Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 52 nM	Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 72 nM	Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 72 nM	Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay	ChEMBL.	11720854

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: CHEMBL321634
PubChem: 9822722

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 174722