TDR Targets

Basic information

Technical information

TDR Targets ID: 204634
Name: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen -2-yl)sulfanyl]benzoic acid
MW: 340.479 | Formula: C21H24O2S
H donors: 1 H acceptors: 2 LogP: 6.64 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1)Sc1ccc2c(c1)C(C)(C)CCC2(C)C
InChi: 1S/C21H24O2S/c1-20(2)11-12-21(3,4)18-13-16(9-10-17(18)20)24-15-7-5-14(6-8-15)19(22)23/h5-10,13H,11-12H2,1-4H3,(H,22,23)
InChiKey: VQSWHITYDQDEMN-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-(1,1,4,4-tetramethyltetralin-6-yl)sulfanylbenzoic acid
4-[(1,1,4,4-tetramethyl-6-tetralinyl)thio]benzoic acid
4-[(1,1,4,4-tetramethyltetralin-6-yl)thio]benzoic acid
173156-86-0
4-((5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)thio)benzoic acid
Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)thio)-

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	retinoic acid receptor RXR	Get druggable targets OG5_130073	All targets in OG5_130073
Loa Loa (eye worm)	nuclear receptor nhr-7B	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
Echinococcus granulosus	retinoic acid receptor rxr beta a	Get druggable targets OG5_130073	All targets in OG5_130073
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
Loa Loa (eye worm)	hypothetical protein	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 gamma	340 aa	338 aa	24.6 %
Brugia malayi	ecdysteroid receptor	retinoid X receptor alpha	439 aa	352 aa	23.9 %
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
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0138	0.0538	0.077
Loa Loa (eye worm)	steroid hormone receptor	0.0138	0.0538	0.0568
Brugia malayi	steroid hormone receptor	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Brugia malayi	ecdysteroid receptor	0.0138	0.0538	0.0568
Brugia malayi	nuclear receptor RXR	0.0073	0.0058	0.0061
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0073	0.0058	0.0061
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0138	0.0538	0.077
Brugia malayi	Steroid receptor seven-up type 2	0.0138	0.0538	0.0568
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.0102	0.0272	0.039
Brugia malayi	nuclear hormone receptor	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0138	0.0538	0.0568
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0938	0.6443	1
Brugia malayi	hypothetical protein	0.0073	0.0058	0.0061
Brugia malayi	nuclear hormone receptor	0.1347	0.9462	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0138	0.0538	0.077
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0138	0.0538	0.0568
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0138	0.0538	0.077
Echinococcus multilocularis	ecdysone induced protein 78C	0.0138	0.0538	0.0835
Brugia malayi	Hypothetical 112.3 kDa protein K02A2.3 in chromosome II	0.0102	0.0272	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Brugia malayi	Nuclear hormone receptor-like 1	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Brugia malayi	Nuclear hormone receptor-like 1	0.0073	0.0058	0.0061
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0138	0.0538	0.0835
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0138	0.0538	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0058	0.0061
Onchocerca volvulus	Protein ultraspiracle homolog	0.0138	0.0538	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0138	0.0538	0.0568
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0138	0.0538	0.077
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.1004	0.1061
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0138	0.0538	0.0568
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0058	0.0061
Echinococcus granulosus	FTZ F1 alpha	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.1282	0.8982	0.9493
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0138	0.0538	0.077
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0138	0.0538	0.0568
Brugia malayi	nuclear receptor NHR-88	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0138	0.0538	0.077
Onchocerca volvulus		0.0229	0.1209	0.1209
Schistosoma mansoni	thyroid hormone receptor	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0138	0.0538	0.0568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0138	0.0538	0.077
Echinococcus granulosus	solute carrier family 12	0.0102	0.0272	0.039
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0138	0.0538	0.077
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0138	0.0538	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0138	0.0538	0.0835
Echinococcus multilocularis	solute carrier family 12	0.0102	0.0272	0.0422
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0073	0.0058	0.0082
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0073	0.0058	0.0082
Schistosoma mansoni	thyroid hormone receptor	0.0138	0.0538	0.077
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0058	0.0061
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Brugia malayi	Pre-SET motif family protein	0.0201	0.1004	0.1061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0138	0.0538	0.0568
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0138	0.0538	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0058	0.0061
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0073	0.0058	0.0089
Brugia malayi	Amino acid permease family protein	0.0102	0.0272	0.0288
Onchocerca volvulus		0.0138	0.0538	0.0538
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0138	0.0538	0.0568
Schistosoma mansoni	nuclear hormone receptor	0.0138	0.0538	0.077
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Brugia malayi	photoreceptor-specific nuclear receptor	0.0138	0.0538	0.0568
Schistosoma mansoni	coup transcription factor	0.0138	0.0538	0.077
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.1209	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0138	0.0538	0.0568
Loa Loa (eye worm)	amino acid permease	0.0102	0.0272	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Onchocerca volvulus	Bile acid receptor homolog	0.0138	0.0538	0.0538
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0138	0.0538	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0165	0.0174
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0073	0.0058	0.0082
Brugia malayi	hypothetical protein	0.0073	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0272	0.0288
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.1347	0.9462	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0138	0.0538	0.077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0138	0.0538	0.0568
Echinococcus multilocularis	FTZ F1 alpha	0.0138	0.0538	0.0835
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1011	0.6981	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0138	0.0538	0.0835
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0138	0.0538	0.0568
Schistosoma mansoni	RAR-like nuclear receptor	0.0138	0.0538	0.077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0138	0.0538	0.0568
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0138	0.0538	0.0835
Schistosoma mansoni	retinoic acid receptor RXR	0.1011	0.6981	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0538	0.0568
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor-like 1	0.0073	0.0058	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0138	0.0538	0.0568
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0138	0.0538	0.0568

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	nM	Transcriptional activation of Retinoic acid receptor RAR alpha;NA=not active	ChEMBL.	8784454
EC50 (binding)	0 nM	Transcriptional activation of Retinoic acid receptor RAR alpha;NA=not active	ChEMBL.	8784454
EC50 (binding)	= 340 nM	Transcriptional activation of Retinoic acid receptor RAR gamma	ChEMBL.	8784454
EC50 (binding)	= 340 nM	Transcriptional activation of Retinoic acid receptor RAR gamma	ChEMBL.	8784454
EC50 (binding)	= 570 nM	Transcriptional activation of Retinoic acid receptor RAR beta	ChEMBL.	8784454
EC50 (binding)	= 570 nM	Transcriptional activation of Retinoic acid receptor RAR beta	ChEMBL.	8784454
EC50 (binding)	= 770 nM	Transcriptional activation of Retinoid X receptor RXR alpha	ChEMBL.	8784454
EC50 (binding)	= 770 nM	Transcriptional activation of Retinoid X receptor RXR alpha	ChEMBL.	8784454
EC50 (binding)	= 1600 nM	Transcriptional activation of Retinoid X receptor RXR beta	ChEMBL.	8784454
EC50 (binding)	= 1600 nM	Transcriptional activation of Retinoid X receptor RXR gamma	ChEMBL.	8784454
EC50 (binding)	= 1600 nM	Transcriptional activation of Retinoid X receptor RXR beta	ChEMBL.	8784454
EC50 (binding)	= 1600 nM	Transcriptional activation of Retinoid X receptor RXR gamma	ChEMBL.	8784454
Kd (binding)	= 2846 nM	Dissociation constant for binding to Retinoid X receptor gamma	ChEMBL.	8784454
Kd (binding)	= 2846 nM	Dissociation constant for binding to Retinoid X receptor gamma	ChEMBL.	8784454
Kd (binding)	= 3087 nM	Dissociation constant for binding to Retinoid X receptor beta	ChEMBL.	8784454
Kd (binding)	= 3087 nM	Dissociation constant for binding to Retinoid X receptor beta	ChEMBL.	8784454
Kd (binding)	= 3868 nM	Dissociation constant for binding to Retinoid X receptor alpha	ChEMBL.	8784454
Kd (binding)	= 3868 nM	Dissociation constant for binding to Retinoid X receptor alpha	ChEMBL.	8784454
Kd (binding)	= 4081 nM	Dissociation constant for binding to Retinoic acid receptor alpha	ChEMBL.	8784454
Kd (binding)	= 4081 nM	Dissociation constant for binding to Retinoic acid receptor alpha	ChEMBL.	8784454
Kd (binding)	= 4239 nM	Dissociation constant for binding to Retinoic acid receptor beta	ChEMBL.	8784454
Kd (binding)	= 4239.00000000001 nM	Dissociation constant for binding to Retinoic acid receptor beta	ChEMBL.	8784454
Kd (binding)	> 10000 nM	Dissociation constant for binding to Retinoic acid receptor gamma	ChEMBL.	8784454
Kd (binding)	> 10000 nM	Dissociation constant for binding to Retinoic acid receptor gamma	ChEMBL.	8784454

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: CHEMBL119781
PubChem: 3025917

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 204634