TDR Targets

Basic information

Technical information

TDR Targets ID: 178525
Name: 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dim ethylphenoxy]acetic acid
MW: 330.375 | Formula: C19H22O5
H donors: 2 H acceptors: 3 LogP: 4.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)COc1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O
InChi: 1S/C19H22O5/c1-11(2)16-9-14(5-6-17(16)20)24-19-12(3)7-15(8-13(19)4)23-10-18(21)22/h5-9,11,20H,10H2,1-4H3,(H,21,22)
InChiKey: OVTCIUMSNPONAS-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-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenoxy]acetic acid
2-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenoxy]acetic acid
2-[4-(4-hydroxy-3-propan-2-yl-phenoxy)-3,5-dimethyl-phenoxy]ethanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	References
Homo sapiens	thyroid hormone receptor, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_156853	All targets in OG5_156853
Loa Loa (eye worm)	nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, alpha	451 aa	372 aa	25.3 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin D (A01 family)	0.0317	0.993	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0541	0.0568
Brugia malayi	aspartic protease BmAsp-2, identical	0.0025	0.0352	0.0352
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0541	0.0545
Plasmodium vivax	plasmepsin IV, putative	0.0108	0.3049	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0541	0.0541
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Toxoplasma gondii	aspartyl protease ASP1	0.0108	0.3049	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0025	0.0352	0.0352
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0541	0.0541
Schistosoma mansoni	thyroid hormone receptor	0.0183	0.5535	0.5574
Schistosoma mansoni	memapsin-2 (A01 family)	0.0025	0.0352	0.0355
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0541	0.1199
Plasmodium falciparum	plasmepsin VI	0.0108	0.3049	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0108	0.3049	0.6758
Brugia malayi	hypothetical protein	0.0192	0.5814	0.5814
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4512	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0541	0.1199
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0541	0.0545
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0541	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0541	0.0541
Brugia malayi	nuclear receptor RXR	0.0016	0.0058	0.0058
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0541	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0058	0.0061
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0108	0.3049	1
Onchocerca volvulus		0.0025	0.0352	0.0606
Brugia malayi	hypothetical protein	0.0025	0.0352	0.0352
Schistosoma mansoni	coup transcription factor	0.0031	0.0541	0.0545
Schistosoma mansoni	cathepsin D (A01 family)	0.0317	0.993	1
Brugia malayi	hypothetical protein	0.0016	0.0058	0.0058
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0541	0.0545
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0304	0.9517	1
Echinococcus multilocularis	Protein lozenge	0.0024	0.0307	0.0555
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0541	0.093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0541	0.0568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0541	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0541	0.0545
Brugia malayi	Nuclear hormone receptor-like 1	0.0304	0.9517	0.9517
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0025	0.0352	0.0352
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0183	0.5535	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0541	0.0541
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0541	0.0977
Schistosoma mansoni	lozenge	0.0024	0.0307	0.0309
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0541	0.0568
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0541	0.1199
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0541	0.0545
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Brugia malayi	ecdysteroid receptor	0.0031	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0541	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0192	0.5814	0.6109
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3049	0.3204
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0541	0.0541
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0541	0.0568
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0108	0.3049	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0541	0.0541
Loa Loa (eye worm)	aspartyl protease 6	0.0025	0.0352	0.037
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0541	0.0541
Brugia malayi	Pepsin A precursor	0.0025	0.0352	0.0352
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0108	0.3049	0.3204
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0058	0.0061
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0541	0.0541
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0108	0.3049	0.5508
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0541	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0192	0.5814	0.6109
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0541	0.0545
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0541	0.0568
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0016	0.0058	0.0058
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0108	0.3049	0.307
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Plasmodium vivax	aspartyl proteinase, putative	0.0108	0.3049	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Brugia malayi	nuclear hormone receptor	0.0031	0.0541	0.0541
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.0541	0.093
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0541	0.0541
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Schistosoma mansoni	hypothetical protein	0.0152	0.4512	0.4543
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0541	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0352	0.037
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0541	0.1199
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0016	0.0058	0.0128
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0025	0.0352	0.037
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0541	0.1199
Loa Loa (eye worm)	runx1	0.0024	0.0307	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0541	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0303	0.9459	0.9939
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0541	0.0545
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0541	0.0977
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4512	0.8151
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0541	0.0541
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.0058	0.0058
Onchocerca volvulus		0.0031	0.0541	0.093
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0541	0.1199
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0016	0.0058	0.0105
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0541	0.0545
Plasmodium falciparum	plasmepsin IV	0.0108	0.3049	1
Onchocerca volvulus		0.0025	0.0352	0.0606
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0058	0.0061
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0352	0.037
Plasmodium falciparum	plasmepsin II	0.0108	0.3049	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0541	0.0977
Brugia malayi	hypothetical protein	0.0025	0.0352	0.0352
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0541	0.0568
Brugia malayi	hypothetical protein	0.0016	0.0058	0.0058
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0025	0.0352	0.0355
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0541	0.1199
Schistosoma mansoni	thyroid hormone receptor	0.0183	0.5535	0.5574
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0541	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0541	0.0977
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0541	0.093
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0541	0.1199
Brugia malayi	Nuclear hormone receptor-like 1	0.0304	0.9517	0.9517
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0541	0.0541
Brugia malayi	steroid hormone receptor	0.0031	0.0541	0.0541
Onchocerca volvulus		0.0192	0.5814	1
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0541	0.1199
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0541	0.0541
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0541	0.0568
Plasmodium falciparum	plasmepsin I	0.0108	0.3049	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0058	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 0.36 nM	Binding affinity of compound was determined against thyroid hormone receptor beta 1	ChEMBL.	12825953
Kd (binding)	= 0.36 nM	Binding affinity of compound was determined against thyroid hormone receptor beta 1	ChEMBL.	12825953
Kd (binding)	= 2.4 nM	Binding affinity of compound was determined against Thyroid hormone receptor alpha1	ChEMBL.	12825953
Kd (binding)	= 2.4 nM	Binding affinity of compound was determined against Thyroid hormone receptor alpha1	ChEMBL.	12825953
Selectivity (binding)	= 10	Selectivity of compound was determined against thyroid hormone receptor	ChEMBL.	12825953
Selectivity (binding)	= 10	Selectivity of compound was determined against thyroid hormone receptor	ChEMBL.	12825953

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: CHEMBL419016
PubChem: 10246057

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 178525