TDR Targets

Basic information

Technical information

TDR Targets ID: 443341
Name: (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan -2-ylphenoxy)phenyl]acetyl]amino]-2-phenylace tic acid
MW: 577.262 | Formula: C25H23Br2NO5
H donors: 3 H acceptors: 4 LogP: 6.11 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O
InChi: 1S/C25H23Br2NO5/c1-14(2)18-13-17(8-9-21(18)29)33-24-19(26)10-15(11-20(24)27)12-22(30)28-23(25(31)32)16-6-4-3-5-7-16/h3-11,13-14,23,29H,12H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChiKey: RTHIDWPAXBKXPV-QHCPKHFHSA-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)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetyl]amino]-2-phenyl-acetic acid
(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]-1-oxoethyl]amino]-2-phenylacetic acid
(2S)-2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-yl-phenoxy)phenyl]ethanoylamino]-2-phenyl-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
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	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
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
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	expressed 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
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	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
Loa Loa (eye worm)	nuclear hormone receptor-like 1	Get druggable targets OG5_156853	All targets in OG5_156853
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	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

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
Trichomonas vaginalis	2-nitropropane dioxygenase precursor, putative	0.0988	1	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0338	0.1992	0.5
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Brugia malayi	Animal haem peroxidase family protein	0.0338	0.1992	1
Onchocerca volvulus	Peroxidasin homolog	0.0338	0.1992	0.5
Mycobacterium ulcerans	2-nitropropane dioxygenase	0.0988	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Schistosoma mansoni	peroxidasin	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Echinococcus granulosus	peroxidasin	0.0338	0.1992	0.5
Onchocerca volvulus		0.0338	0.1992	0.5
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Loa Loa (eye worm)	animal heme peroxidase	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Mycobacterium ulcerans	hypothetical protein	0.0988	1	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0338	0.1992	0.5
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Brugia malayi	Animal haem peroxidase family protein	0.0338	0.1992	1
Onchocerca volvulus		0.0338	0.1992	0.5
Brugia malayi	Peroxidasin	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Brugia malayi	hypothetical protein	0.0338	0.1992	1
Echinococcus multilocularis	peroxidasin	0.0338	0.1992	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0988	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0338	0.1992	1
Onchocerca volvulus	Peroxidase homolog	0.0338	0.1992	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0338	0.1992	1
Loa Loa (eye worm)	animal heme peroxidase	0.0338	0.1992	1
Wolbachia endosymbiont of Brugia malayi	trans-2-enoyl-ACP reductase, FabK	0.0988	1	1
Brugia malayi	Blistered cuticle protein 3	0.0338	0.1992	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0338	0.1992	1
Onchocerca volvulus	Peroxidasin homolog	0.0338	0.1992	0.5
Schistosoma mansoni	peroxidasin	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0301	0.1532	0.0357
Loa Loa (eye worm)	animal heme peroxidase	0.0338	0.1992	1
Brugia malayi	Animal haem peroxidase family protein	0.0338	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Onchocerca volvulus		0.0338	0.1992	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0312	0.1674	0.3086
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1992	1
Onchocerca volvulus	Peroxidase homolog	0.0338	0.1992	0.5
Mycobacterium tuberculosis	Possible alanine rich oxidoreductase	0.0988	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	0	Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse reporter gene assay	ChEMBL.	17543524
EC50 (binding)	0	Activity against TRAFalpha1 expressed in CHOK1 cells by alkaline phosphatase reporter gene assay	ChEMBL.	17543524
IC50 (binding)	= 0.78 nM	Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells	ChEMBL.	17543524
IC50 (binding)	= 0.78 nM	Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells	ChEMBL.	17543524
IC50 (binding)	= 7.5 nM	Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells	ChEMBL.	17543524
IC50 (binding)	= 7.5 nM	Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells	ChEMBL.	17543524
Ratio IC50 (binding)	= 5.7	Selectivity ratio of IC50 for thyroid hormone receptor alpha1 to IC50 for thyroid hormone receptor beta1	ChEMBL.	17543524

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: CHEMBL236290
PubChem: 23648085

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 443341