TDR Targets

Basic information

Technical information

TDR Targets ID: 1088116
Name: 3-[[3-chloro-4-[3-(cyclobutylmethylsulfonyl)- 4-hydroxyphenoxy]-5-methylphenyl]amino]-3-oxo propanoic acid
MW: 467.92 | Formula: C21H22ClNO7S
H donors: 3 H acceptors: 6 LogP: 4.59 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC(=O)Nc1cc(C)c(c(c1)Cl)Oc1ccc(c(c1)S(=O)(=O)CC1CCC1)O
InChi: 1S/C21H22ClNO7S/c1-12-7-14(23-19(25)10-20(26)27)8-16(22)21(12)30-15-5-6-17(24)18(9-15)31(28,29)11-13-3-2-4-13/h5-9,13,24H,2-4,10-11H2,1H3,(H,23,25)(H,26,27)
InChiKey: HCQUAEYYTNDJIM-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

3-[[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxy-phenoxy]-5-methyl-phenyl]amino]-3-oxo-propanoic acid
3-[[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxy-phenoxy]-5-methyl-phenyl]amino]-3-keto-propionic 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
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
Loa Loa (eye worm)	nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_156853	All targets in OG5_156853
Echinococcus multilocularis	thyroid hormone receptor alpha	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
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, 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 mansoni	thyroid hormone receptor	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
Brugia malayi	Nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853

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, beta	461 aa	414 aa	24.6 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, alpha	451 aa	372 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0147	0.0242
Schistosoma mansoni	hypothetical protein	0.0036	0.0551	0.091
Brugia malayi	Cytochrome P450 family protein	0.0031	0.036	0.0217
Echinococcus granulosus	GPCR family 2	0.0036	0.0551	0.091
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.036	0.0338
Schistosoma mansoni	apoptosis regulator bax	0.0096	0.2608	0.4306
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0147	0.0242
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0147	0.0242
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0147	0.0114
Schistosoma mansoni	hypothetical protein	0.0197	0.6057	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0115	0.323	0.3129
Schistosoma mansoni	bromodomain containing protein	0.0065	0.1538	0.2538
Brugia malayi	hypothetical protein	0.0042	0.0754	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.199	0.1871
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4514	0.7451
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0147	0.0242
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0518	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Schistosoma mansoni	coup transcription factor	0.0024	0.0147	0.0242
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0551	0.091
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0035	0.0518	0.0855
Loa Loa (eye worm)	hepatopoietin HPO2	0.0035	0.0518	0.0503
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0147	0.0242
Brugia malayi	Nuclear hormone receptor-like 1	0.0301	0.9606	0.96
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0754	0.1245
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.323	0.3336
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4514	0.7451
Echinococcus multilocularis	geminin	0.0197	0.6057	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0147	0.0242
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0518	0.5
Brugia malayi	Bromodomain containing protein	0.0039	0.0659	0.052
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0551	0.091
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0096	0.2608	0.4306
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0096	0.2608	0.4306
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0147	0.0242
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0518	0.5
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0096	0.2608	0.4306
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0176	0.5349	0.883
Schistosoma mansoni	hypothetical protein	0.0078	0.199	0.3285
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0147	0.0242
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0147	0.0242
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0147	0.0242
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0147	0.0114
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0147	0.0242
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0147	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0078	0.199	0.2041
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0812	0.0809
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0096	0.2608	0.4306
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0147	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0301	0.9606	1
Loa Loa (eye worm)	apoptosis regulator protein	0.0096	0.2608	0.2687
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.1412	0.233
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0147	0.0242
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0754	0.1245
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0147	0.0114
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0104	0.0172
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0147	0.0242
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0147	0.0242
Brugia malayi	Bromodomain containing protein	0.0077	0.195	0.183
Toxoplasma gondii	Erv1 / Alr family protein	0.0035	0.0518	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Schistosoma mansoni	hypothetical protein	0.0096	0.2608	0.4306
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0104	0.0172
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0104	0.0172
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0551	0.0411
Schistosoma mansoni	hypothetical protein	0.0036	0.0551	0.091
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0035	0.0518	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0147	0.0242
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0147	0.0242
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0575	0.095
Entamoeba histolytica	hypothetical protein	0.0042	0.0754	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2608	0.2687
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0096	0.2608	0.4306
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.1412	0.233
Schistosoma mansoni	hypothetical protein	0.0036	0.0551	0.091
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0035	0.0518	0.0855
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0518	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.5349	0.883
Schistosoma mansoni	hypothetical protein	0.0096	0.2608	0.4306
Brugia malayi	PHD-finger family protein	0.0026	0.0188	0.0042
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0147	0.0114
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0147	0.0242
Schistosoma mansoni	hypothetical protein	0.0152	0.4514	0.7451
Schistosoma mansoni	hypothetical protein	0.0021	0.0037	0.0061
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.0551	0.091
Brugia malayi	Nuclear hormone receptor-like 1	0.0301	0.9606	0.96
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0147	0.0242
Entamoeba histolytica	hypothetical protein	0.0042	0.0754	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0551	0.091
Schistosoma mansoni	hypothetical protein	0.0096	0.2608	0.4306
Schistosoma mansoni	hypothetical protein	0.0197	0.6057	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.323	0.3336
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0147	0.0242
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0035	0.0518	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0754	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0551	0.0411
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.323	0.3129
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0147	0.0114
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0147	0.0242
Schistosoma mansoni	hypothetical protein	0.0036	0.0551	0.091
Onchocerca volvulus		0.0024	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0147	0.0242
Leishmania major	hypothetical protein, conserved	0.0035	0.0518	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0147	0.0242
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0147	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0575	0.095
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0551	0.0537
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0147	0.0114
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0754	0.1245
Brugia malayi	Augmenter of liver regeneration	0.0035	0.0518	0.0377
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0147	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1799	0.1842
Schistosoma mansoni	thyroid hormone receptor	0.0176	0.5349	0.883
Entamoeba histolytica	hypothetical protein	0.0042	0.0754	0.5
Loa Loa (eye worm)	hypothetical protein	0.0299	0.9559	0.9951
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0147	0.0114
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0147	0.0242
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0035	0.0518	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.0754	0.1245
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0551	0.091
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.0739
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0551	0.0537
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0147	0.0242
Echinococcus granulosus	geminin	0.0197	0.6057	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0147	0.0114
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0096	0.2608	0.2498
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0661	0.0652

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.1 %	Hair growth stimulatory activity in C3H/HeN mouse treated 5 days a week topically to shaved lower back twice daily for 4 weeks	ChEMBL.	19900809
Ki (binding)	= 0.5 nM	Binding affinity to thyroid receptor beta	ChEMBL.	19900809
Ki (binding)	= 2.1 nM	Binding affinity to thyroid receptor alpha	ChEMBL.	19900809

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: CHEMBL594047

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 1088116