TDR Targets

Basic information

Technical information

TDR Targets ID: 165619
Name: 4-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydro naphthalen-2-yl)ethenyl]benzoic acid
MW: 413.347 | Formula: C23H25BrO2
H donors: 1 H acceptors: 2 LogP: 7.93 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChi: 1S/C23H25BrO2/c1-14(15-6-8-16(9-7-15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26)
InChiKey: JRRBUWNHWCKPBW-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

4-[1-(7-bromo-1,1,4,4-tetramethyl-tetralin-6-yl)vinyl]benzoic acid
4-[1-(7-bromo-1,1,4,4-tetramethyl-6-tetralinyl)vinyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	retinoic acid receptor, gamma	Starlite/ChEMBL	References
Homo sapiens	retinoic acid receptor, beta	Starlite/ChEMBL	References
Homo sapiens	retinoid X receptor, alpha	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor beta	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor gamma	Starlite/ChEMBL	References
Homo sapiens	retinoic acid receptor, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	Get druggable targets OG5_130073	All targets in OG5_130073
Brugia malayi	nuclear hormone receptor	Get druggable targets OG5_131607	All targets in OG5_131607
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	Get druggable targets OG5_130073	All targets in OG5_130073
Schistosoma mansoni	retinoic acid receptor RXR	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus granulosus	retinoic acid receptor rxr beta a	Get druggable targets OG5_130073	All targets in OG5_130073
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131607	All targets in OG5_131607
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	Get druggable targets OG5_131607	All targets in OG5_131607
Loa Loa (eye worm)	nuclear receptor nhr-7B	Get druggable targets OG5_131607	All targets in OG5_131607

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	retinoid X receptor gamma	340 aa	338 aa	24.6 %
Brugia malayi	ecdysteroid receptor	retinoid X receptor, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.007	0.0356	0.0373
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.007	0.0356	0.0358
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.007	0.0356	0.0373
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0043	0.0015	0.0025
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.007	0.0356	0.061
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1261	0.1309
Brugia malayi	Nuclear hormone receptor-like 1	0.007	0.0356	0.0373
Echinococcus granulosus	ubiquitin specific protease 41	0.0043	0.0015	0.0025
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.007	0.0356	0.061
Brugia malayi	nuclear receptor NHR-88	0.007	0.0356	0.0373
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0043	0.0015	0.0027
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0507	0.5828	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.007	0.0356	0.0373
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0043	0.0015	0.0025
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.007	0.0356	0.0663
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0043	0.0015	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.007	0.0356	0.0358
Onchocerca volvulus	Huntingtin homolog	0.0142	0.1261	0.0938
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.007	0.0356	0.061
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.007	0.0356	0.0663
Brugia malayi	ecdysteroid receptor	0.007	0.0356	0.0373
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.007	0.0356	0.0373
Schistosoma mansoni	thyroid hormone receptor	0.007	0.0356	0.061
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.007	0.0356	0.061
Schistosoma mansoni	coup transcription factor	0.007	0.0356	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.007	0.0356	0.0358
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.007	0.0356	0.061
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.007	0.0356	0.061
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.007	0.0356	0.0663
Onchocerca volvulus		0.028	0.2982	0.2723
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.007	0.0356	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.007	0.0356	0.0373
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.007	0.0356	0.0373
Schistosoma mansoni	thyroid hormone receptor	0.007	0.0356	0.061
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Schistosoma mansoni	retinoic acid receptor RXR	0.0507	0.5828	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Brugia malayi	hypothetical protein	0.0142	0.1261	0.1322
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.007	0.0356	0.061
Schistosoma mansoni	steroid hormone receptor ad4bp	0.007	0.0356	0.061
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.007	0.0356	0.0373
Brugia malayi	hypothetical protein	0.0176	0.1677	0.1759
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.007	0.0356	0.0373
Brugia malayi	nuclear hormone receptor	0.007	0.0356	0.0373
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.007	0.0356	0.0373
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0043	0.0015	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.007	0.0356	0.0663
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.007	0.0356	0.061
Onchocerca volvulus		0.0176	0.1677	0.137
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.007	0.0356	0.0663
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0043	0.0015	0.0025
Echinococcus multilocularis	FTZ F1 alpha	0.007	0.0356	0.0663
Echinococcus granulosus	FTZ F1 alpha	0.007	0.0356	0.061
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.007	0.0356	0.0358
Onchocerca volvulus	Huntingtin homolog	0.0142	0.1261	0.0938
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1677	0.1746
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.007	0.0356	0.0373
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.007	0.0356	0.061
Schistosoma mansoni	RAR-like nuclear receptor	0.007	0.0356	0.061
Schistosoma mansoni	nuclear hormone receptor	0.007	0.0356	0.061
Loa Loa (eye worm)	steroid hormone receptor	0.007	0.0356	0.0358
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0015	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.007	0.0356	0.0373
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.007	0.0356	0.061
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0043	0.0015	0.0015
Echinococcus granulosus	ecdysone induced protein 78C	0.007	0.0356	0.061
Brugia malayi	steroid hormone receptor	0.007	0.0356	0.0373
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0043	0.0015	0.0025
Echinococcus multilocularis	ecdysone induced protein 78C	0.007	0.0356	0.0663
Loa Loa (eye worm)	pax transcription factor protein 2	0.028	0.2982	0.3117
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0802	0.9535	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.007	0.0356	0.0373
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.007	0.0356	0.061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.007	0.0356	0.0358
Echinococcus multilocularis	ubiquitin specific protease 41	0.0043	0.0015	0.0027
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.007	0.0356	0.0358
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0769	0.912	0.9564
Brugia malayi	Steroid receptor seven-up type 2	0.007	0.0356	0.0373
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0015	0.5
Brugia malayi	nuclear hormone receptor	0.0802	0.9535	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.047	0.5364	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0043	0.0015	0.0027
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0015	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.007	0.0356	0.0663
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.007	0.0356	0.0358
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.007	0.0356	0.0373
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.007	0.0356	0.0373
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.0015	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.007	0.0356	0.0663
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0043	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.0356	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1261	0.1309
Brugia malayi	Pax transcription factor protein 2	0.028	0.2982	0.3128
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.0015	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 43 nM	Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	= 43 nM	Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	= 51 nM	Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	= 51 nM	Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	= 59 nM	Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	= 59 nM	Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells	ChEMBL.	8071941
EC50 (binding)	> 10000 nM	Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells	ChEMBL.	8071941
Kd (binding)	= 28 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR alpha	ChEMBL.	8071941
Kd (binding)	= 28 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR alpha	ChEMBL.	8071941
Kd (binding)	= 34 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR beta	ChEMBL.	8071941
Kd (binding)	= 34 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR beta	ChEMBL.	8071941
Kd (binding)	= 35 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR gamma	ChEMBL.	8071941
Kd (binding)	= 35 nM	Inhibition of [3H]-9-cis-RA binding to baculovirus expressed retinoid receptor RXR gamma	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR beta	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR beta	ChEMBL.	8071941
Kd (binding)	> 1000 nM	Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus	ChEMBL.	8071941

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: CHEMBL101661
PubChem: 9887949

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 165619