TDR Targets

Basic information

Technical information

TDR Targets ID: 176572
Name: 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthal en-2-yl)oxy]benzoic acid
MW: 338.44 | Formula: C22H26O3
H donors: 1 H acceptors: 2 LogP: 6.47 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc2c(cc1Oc1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChi: 1S/C22H26O3/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChiKey: RFZRCCVCGACDPY-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-(1,1,4,4,7-pentamethyltetralin-6-yl)oxybenzoic acid
4-[(1,1,4,4,7-pentamethyl-6-tetralinyl)oxy]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	retinoid X receptor beta	Starlite/ChEMBL	References
Mus musculus	retinoid X receptor gamma	Starlite/ChEMBL	References
Homo sapiens	retinoid X receptor, alpha	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
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	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
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

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
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0071	0.0863	0.0863
Echinococcus granulosus	tyrosine kinase	0.0071	0.0863	0.0863
Echinococcus multilocularis	c src tyrosine kinase	0.0071	0.0863	0.09
Echinococcus granulosus	suppressor of cytokine signaling 7	0.0042	0.019	0.019
Echinococcus multilocularis	tyrosine kinase	0.0071	0.0863	0.09
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	NCK adaptor protein	0.0042	0.019	0.0198
Echinococcus multilocularis	SH2 motif	0.0042	0.019	0.0198
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0071	0.0863	0.0863
Brugia malayi	Variant SH3 domain containing protein	0.0042	0.019	0.2202
Echinococcus granulosus	growth factor receptor bound protein 2	0.0042	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0863	1
Schistosoma mansoni	adapter molecule crk	0.0042	0.019	0.019
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase shark	0.0071	0.0863	0.09
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Echinococcus multilocularis	SH2 motif	0.0042	0.019	0.0198
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Brugia malayi	Protein kinase domain containing protein	0.0071	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0071	0.0863	0.09
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0071	0.0863	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0071	0.0863	0.0863
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0071	0.0863	0.09
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0452	0.9594	1
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.0042	0.019	0.019
Loa Loa (eye worm)	TK/ABL protein kinase	0.0071	0.0863	1
Echinococcus multilocularis	SH2 motif	0.0042	0.019	0.0198
Schistosoma mansoni	suppressor of cytokine signaling	0.0042	0.019	0.019
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0042	0.019	0.019
Brugia malayi	hypothetical protein	0.0071	0.0863	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Echinococcus granulosus	NCK adaptor protein	0.0042	0.019	0.019
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0042	0.019	0.2202
Brugia malayi	hypothetical protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Schistosoma mansoni	hypothetical protein	0.0042	0.019	0.019
Echinococcus granulosus	hypothetical protein	0.0042	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0071	0.0863	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus multilocularis	signal transduction protein lnk realted	0.0042	0.019	0.0198
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0042	0.019	0.0198
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0042	0.019	0.019
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0042	0.019	0.0198
Schistosoma mansoni	GTPase activating protein	0.0042	0.019	0.019
Schistosoma mansoni	vav2	0.0042	0.019	0.019
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0042	0.019	0.0198
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Brugia malayi	Variant SH3 domain containing protein	0.0042	0.019	0.2202
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0042	0.019	0.019
Brugia malayi	Protein kinase domain containing protein	0.0071	0.0863	1
Schistosoma mansoni	SH2A	0.0042	0.019	0.019
Echinococcus multilocularis	SH2 domain containing adapter protein F	0.0042	0.019	0.0198
Schistosoma mansoni	tensin-related	0.0042	0.019	0.019
Echinococcus multilocularis	tensin	0.0042	0.019	0.0198
Onchocerca volvulus		0.0071	0.0863	1
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0071	0.0863	0.09
Echinococcus granulosus	SH2 motif	0.0042	0.019	0.019
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0071	0.0863	0.09
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0071	0.0863	0.09
Brugia malayi	Protein kinase domain containing protein	0.0071	0.0863	1
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0071	0.0863	0.09
Brugia malayi	Tyrosine-protein kinase abl-1	0.0071	0.0863	1
Brugia malayi	Variant SH3 domain containing protein	0.0042	0.019	0.2202
Brugia malayi	SH2 domain containing protein	0.0071	0.0863	1
Onchocerca volvulus		0.0071	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0071	0.0863	0.09
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0071	0.0863	0.0863
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Echinococcus multilocularis	SH2 domain containing protein 7	0.0042	0.019	0.0198
Echinococcus granulosus	expressed conserved protein	0.0042	0.019	0.019
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0042	0.019	0.019
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Schistosoma mansoni	tensin	0.0042	0.019	0.019
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0042	0.019	0.019
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0042	0.019	0.019
Onchocerca volvulus		0.0071	0.0863	1
Echinococcus granulosus	N chimaerin	0.0042	0.019	0.019
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0071	0.0863	0.09
Echinococcus multilocularis	N chimaerin	0.0042	0.019	0.0198
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0071	0.0863	0.0863
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0071	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0071	0.0863	0.09
Onchocerca volvulus		0.0042	0.019	0.2202
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0042	0.019	0.0198
Onchocerca volvulus		0.0071	0.0863	1
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	SHC transforming protein 3	0.0042	0.019	0.0198
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0042	0.019	0.2202
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0071	0.0863	0.0863
Echinococcus granulosus	tyrosine kinase	0.0071	0.0863	0.0863
Brugia malayi	cytokine inducible SH2-containing protein 5	0.0042	0.019	0.2202
Echinococcus multilocularis	tensin	0.0042	0.019	0.0198
Schistosoma mansoni	nck2/grb4	0.0042	0.019	0.019
Echinococcus multilocularis		0.0042	0.019	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Onchocerca volvulus		0.0071	0.0863	1
Echinococcus granulosus	suppressor of cytokine signaling 6	0.0042	0.019	0.019
Schistosoma mansoni	growth factor receptor-bound protein	0.0042	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Schistosoma mansoni	tensin	0.0042	0.019	0.019
Echinococcus granulosus	c src tyrosine kinase	0.0071	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0071	0.0863	0.09
Brugia malayi	RhoGAP domain containing protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	SH2 domain-containing protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	SH2 domain-containing protein	0.0042	0.019	0.2202
Echinococcus granulosus	SH2 domain containing protein 7	0.0042	0.019	0.019
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Brugia malayi	Variant SH3 domain containing protein	0.0042	0.019	0.2202
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0042	0.019	0.0198
Echinococcus granulosus	tyrosine protein kinase Srms	0.0071	0.0863	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Schistosoma mansoni	tyrosine kinase	0.0071	0.0863	0.0863
Echinococcus granulosus	SH2 motif	0.0042	0.019	0.019
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0071	0.0863	0.0863
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0071	0.0863	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Brugia malayi	protein-tyrosine kinase	0.0071	0.0863	1
Echinococcus granulosus	tensin C1 domain containing phosphatase	0.0042	0.019	0.019
Brugia malayi	Tensin	0.0042	0.019	0.2202
Loa Loa (eye worm)	TK protein kinase	0.0071	0.0863	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0071	0.0863	0.0863
Echinococcus granulosus	SHC transforming protein 3	0.0042	0.019	0.019
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Schistosoma mansoni	hypothetical protein	0.0042	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0071	0.0863	0.0863
Brugia malayi	Protein kinase domain containing protein	0.0071	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0071	0.0863	0.09
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0071	0.0863	0.09
Echinococcus multilocularis	suppressor of cytokine signaling 6	0.0042	0.019	0.0198
Onchocerca volvulus		0.0042	0.019	0.2202
Loa Loa (eye worm)	SH2 domain-containing protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0042	0.019	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0042	0.019	0.019
Schistosoma mansoni	signal transduction protein lnk-related	0.0042	0.019	0.019
Loa Loa (eye worm)	STAT protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0071	0.0863	0.09
Onchocerca volvulus		0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0042	0.019	0.0198
Onchocerca volvulus		0.0071	0.0863	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Loa Loa (eye worm)	TK/FER protein kinase	0.0071	0.0863	1
Onchocerca volvulus		0.0042	0.019	0.2202
Schistosoma mansoni	tensin-related	0.0042	0.019	0.019
Echinococcus granulosus	tyrosine protein kinase shark	0.0071	0.0863	0.0863
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0042	0.019	0.2202
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0042	0.019	0.2202
Onchocerca volvulus	Suppressor of cytokine signaling at 36E homolog	0.0042	0.019	0.2202
Loa Loa (eye worm)	SRC-1	0.0071	0.0863	1
Brugia malayi	Sex muscle abnormal protein 5	0.0042	0.019	0.2202
Schistosoma mansoni	shc transforming protein	0.0042	0.019	0.019
Echinococcus granulosus	tensin	0.0042	0.019	0.019
Brugia malayi	SH2 domain containing protein	0.0042	0.019	0.2202
Schistosoma mansoni	retinoic acid receptor RXR	0.047	1	1
Brugia malayi	tRNA modification GTPase TrmE family protein	0.0042	0.019	0.2202
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0042	0.019	0.0198
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0071	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0071	0.0863	0.09
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0042	0.019	0.2202
Brugia malayi	SH2 domain containing protein	0.0071	0.0863	1
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0042	0.019	0.019
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0042	0.019	0.0198
Echinococcus granulosus	tyrosine protein kinase Blk	0.0071	0.0863	0.0863
Schistosoma mansoni	tensin	0.0042	0.019	0.019
Onchocerca volvulus		0.0042	0.019	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0042	0.019	0.2202
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0071	0.0863	0.09
Onchocerca volvulus		0.0042	0.019	0.2202
Echinococcus granulosus	SH2 domain containing adapter protein F	0.0042	0.019	0.019
Schistosoma mansoni	suppressor of cytokine signaling	0.0042	0.019	0.019
Onchocerca volvulus	Suppressor of cytokine signaling 7 homolog	0.0042	0.019	0.2202
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0042	0.019	0.019
Schistosoma mansoni	growth factor receptor-bound protein	0.0042	0.019	0.019
Echinococcus granulosus	signal transduction protein lnk realted	0.0042	0.019	0.019
Brugia malayi	SRC-1	0.0071	0.0863	1
Brugia malayi	Protein kinase domain containing protein	0.0071	0.0863	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0071	0.0863	0.09

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 430 nM	Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.	ChEMBL.	7636877
EC50 (binding)	= 430 nM	Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.	ChEMBL.	7636877
EC50 (binding)	= 1000 nM	Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.	ChEMBL.	7636877
EC50 (binding)	= 1000 nM	Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.	ChEMBL.	7636877
EC50 (binding)	= 1900 nM	Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.	ChEMBL.	7636877
EC50 (binding)	= 1900 nM	Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.	ChEMBL.	7636877
Kd (binding)	= 450 nM	Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.	ChEMBL.	7636877
Kd (binding)	= 450 nM	Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.	ChEMBL.	7636877
Kd (binding)	= 520 nM	Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.	ChEMBL.	7636877
Kd (binding)	= 520 nM	Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.	ChEMBL.	7636877
Kd (binding)	= 770 nM	Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.	ChEMBL.	7636877
Kd (binding)	= 770 nM	Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.	ChEMBL.	7636877

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: CHEMBL105805
PubChem: 9884280

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 176572