TDR Targets

Basic information

Technical information

TDR Targets ID: 441622
Name: (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl) phenyl]propanoic acid
MW: 328.402 | Formula: C20H24O4
H donors: 2 H acceptors: 3 LogP: 3.49 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCO[C@H](C(=O)O)Cc1ccc(cc1)CCC(c1ccccc1)O
InChi: 1S/C20H24O4/c1-2-24-19(20(22)23)14-16-10-8-15(9-11-16)12-13-18(21)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1
InChiKey: HFOVQASTMIIFQS-GGYWPGCISA-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

(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenyl-propyl)phenyl]propanoic acid
(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenyl-propyl)phenyl]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
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0199	0.4592
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0199	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.0433	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0014	0.0028	0.0647
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0199	0.0199
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0199	0.4592
Onchocerca volvulus		0.0014	0.0028	0.1409
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0031	0.0433	1
Onchocerca volvulus		0.0014	0.0028	0.1409
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0199	0.0199
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0199	0.4592
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0199	0.4592
Echinococcus granulosus	beta LACTamase domain containing family member	0.0014	0.0028	0.0647
Leishmania major	hypothetical protein, conserved	0.0014	0.0028	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0199	0.4592
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0199	0.0199
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0199	0.4592
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0199	0.4592
Trichomonas vaginalis	D-aminoacylase, putative	0.0014	0.0028	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0199	0.4592
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0199	0.0199
Trichomonas vaginalis	penicillin-binding protein, putative	0.0014	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0199	0.4592
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0199	0.0199
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0199	0.4592
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0199	0.4592
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0199	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0199	0.4592
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0369	0.8596	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0199	0.4592
Brugia malayi	jmjC domain containing protein	0.0031	0.0433	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0199	0.4592
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Trichomonas vaginalis	esterase, putative	0.0014	0.0028	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0199	0.4592
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0199	0.4592
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0199	0.4592
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Brugia malayi	steroid hormone receptor	0.0021	0.0199	0.4592
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0031	0.0433	0.0433
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0199	0.4592
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0014	0.0028	0.0028
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0199	0.0199
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0177	0.3961	0.459
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Brugia malayi	ecdysteroid receptor	0.0021	0.0199	0.4592
Brugia malayi	nuclear hormone receptor	0.0021	0.0199	0.4592
Schistosoma mansoni	coup transcription factor	0.0021	0.0199	0.0199
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0199	0.4592
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0014	0.0028	0.0028
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0.0028	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0199	0.4592
Trichomonas vaginalis	penicillin-binding protein, putative	0.0014	0.0028	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0199	0.4592
Echinococcus multilocularis	lysine specific demethylase 5A	0.0031	0.0433	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0091	0.189	0.2173
Onchocerca volvulus		0.0021	0.0199	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0014	0.0028	0.5
Toxoplasma gondii	ABC1 family protein	0.0014	0.0028	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0199	0.0199
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0199	0.4592
Onchocerca volvulus		0.0014	0.0028	0.1409
Schistosoma mansoni	jumonji domain containing protein	0.0031	0.0433	0.0433
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0199	0.4592
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0199	0.4592
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0199	0.4592
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0199	0.4592
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0199	0.4592
Brugia malayi	beta-lactamase family protein	0.0014	0.0028	0.0647
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0199	0.4592
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0014	0.0028	0.0647
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0199	0.4592
Mycobacterium ulcerans	lipoprotein LpqF	0.0177	0.3961	0.459
Brugia malayi	beta-lactamase family protein	0.0014	0.0028	0.0647
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0199	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0199	0.4592
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0199	0.4592
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0199	0.4592
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0199	0.0199
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0199	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0199	0.4592
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0199	0.0199
Loa Loa (eye worm)	beta-lactamase	0.0014	0.0028	0.0647
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0177	0.3961	1
Brugia malayi	beta-lactamase	0.0014	0.0028	0.0647
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0199	0.4592
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0199	0.4592
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0199	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0028	0.0647
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0031	0.0433	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0199	1
Plasmodium vivax	hypothetical protein, conserved	0.0014	0.0028	0.5
Echinococcus granulosus	lysine specific demethylase 5A	0.0031	0.0433	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0031	0.0433	0.0433
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0199	0.4592
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0014	0.0028	0.0647
Trichomonas vaginalis	D-aminoacylase, putative	0.0014	0.0028	0.5
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0199	0.4592
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0369	0.8596	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0199	0.4592
Brugia malayi	jmjC domain containing protein	0.0031	0.0433	1
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0199	0.4592
Trypanosoma brucei	beta lactamase	0.0177	0.3961	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.3 uM	Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs	ChEMBL.	17507225
EC50 (functional)	= 0.3 uM	Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs	ChEMBL.	17507225
EC50 (functional)	= 1.51 uM	Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs	ChEMBL.	17507225
EC50 (functional)	= 1.51 uM	Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs	ChEMBL.	17507225
Efficacy (functional)	= 108 %	Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs relative to gemfibrozil	ChEMBL.	17507225
Efficacy (functional)	= 108 %	Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs relative to gemfibrozil	ChEMBL.	17507225
Efficacy (functional)	= 119 %	Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs relative to rosiglitazone	ChEMBL.	17507225
Efficacy (functional)	= 119 %	Agonist activity at human PPARgamma in CV1 cells by GAL4 transactivation assay after 24 hrs relative to rosiglitazone	ChEMBL.	17507225

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: CHEMBL396109
PubChem: 25107241

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 441622