TDR Targets

Basic information

Technical information

TDR Targets ID: 200361
Name: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthal en-2-yl)-1,3-dithian-2-yl]benzoic acid
MW: 426.635 | Formula: C25H30O2S2
H donors: 1 H acceptors: 2 LogP: 7.42 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1)C1(SCCCS1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChi: 1S/C25H30O2S2/c1-23(2)12-13-24(3,4)21-16-19(10-11-20(21)23)25(28-14-5-15-29-25)18-8-6-17(7-9-18)22(26)27/h6-11,16H,5,12-15H2,1-4H3,(H,26,27)
InChiKey: CXCXPZCHVMTIJF-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-[2-(1,1,4,4-tetramethyltetralin-6-yl)-1,3-dithian-2-yl]benzoic acid
4-[2-(1,1,4,4-tetramethyl-6-tetralinyl)-1,3-dithian-2-yl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
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
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	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, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0023	0.0608	0.0608
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0123	0.5095	0.5095
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0023	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0608	0.0608
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0023	0.0608	0.5
Entamoeba histolytica	hypothetical protein	0.0023	0.0608	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0447	0.6214
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0447	0.0447
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0023	0.0608	0.0608
Echinococcus multilocularis	sterol O acyltransferase 1	0.0233	1	1
Brugia malayi	diacylglycerol acyltransferase	0.0023	0.0608	0.376
Leishmania major	glycerol uptake protein, putative	0.0023	0.0608	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0447	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0023	0.0608	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0447	0.5
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0023	0.0608	0.0608
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0447	0.6214
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0023	0.0608	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0023	0.0608	0.0608
Trypanosoma brucei	glycerol uptake protein, putative	0.0023	0.0608	1
Loa Loa (eye worm)	MBOAT family protein	0.0023	0.0608	0.0608
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0023	0.0608	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Onchocerca volvulus		0.0023	0.0608	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0447	0.276
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1618	0.1618
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0023	0.0608	0.0608
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0023	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0608	0.0608
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0447	0.0447
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1618	0.1618
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0023	0.0608	0.0608
Toxoplasma gondii	hypothetical protein	0.0023	0.0608	0.5
Brugia malayi	MBOAT family protein	0.0023	0.0608	0.376
Echinococcus granulosus	dna polymerase eta	0.0019	0.0447	0.0447
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0447	0.0447
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1618	0.1618
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1618	0.1618
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0023	0.0608	0.0608
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0023	0.0608	0.0608
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0447	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0023	0.0608	0.0608
Treponema pallidum	alginate O-acetylation protein (algI)	0.0023	0.0608	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0447	0.0447
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0447	0.0447
Brugia malayi	MBOAT family protein	0.0023	0.0608	0.376
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0023	0.0608	0.0608
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0023	0.0608	0.0608
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0447	0.0447
Schistosoma mansoni	sterol O-acyltransferase 1	0.0233	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0447	0.0447
Schistosoma mansoni	retinoic acid receptor RXR	0.0128	0.531	0.531
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Loa Loa (eye worm)	MBOAT family protein	0.0023	0.0608	0.0608
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0023	0.0608	0.5
Loa Loa (eye worm)	hypothetical protein	0.0233	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Leishmania major	glycerol uptake protein, putative	0.0023	0.0608	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0608	0.0608
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0023	0.0608	0.0608
Trypanosoma brucei	glycerol uptake protein, putative	0.0023	0.0608	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1618	0.1618
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0447	0.6214
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0023	0.0608	0.0608
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0447	0.0447
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0447	0.6214
Trypanosoma cruzi	glycerol uptake protein, putative	0.0023	0.0608	1
Schistosoma mansoni	zinc finger protein	0.0023	0.0608	0.0608
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0447	0.5
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0023	0.0608	0.0608
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0023	0.0608	0.0608
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0023	0.0608	0.0608
Trichomonas vaginalis	porcupine, putative	0.0023	0.0608	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0128	0.531	0.531
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0447	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0447	0.0447
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0608	1
Loa Loa (eye worm)	hhat protein	0.0023	0.0608	0.0608
Brugia malayi	MBOAT family protein	0.0023	0.0608	0.376
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Loa Loa (eye worm)	hhat protein	0.0023	0.0608	0.0608
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0023	0.0608	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1618	0.1618
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0023	0.0608	0.0608
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0023	0.0608	1
Trypanosoma cruzi	GUP1, putative	0.0023	0.0608	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0023	0.0608	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0023	0.0608	1
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0608	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1618	0.1618
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0447	0.276
Leishmania major	glycerol uptake protein, putative	0.0023	0.0608	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0023	0.0608	0.0608
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0447	0.6214
Trypanosoma cruzi	GUP1, putative	0.0023	0.0608	1
Leishmania major	hypothetical protein, conserved	0.0023	0.0608	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0023	0.0608	1
Loa Loa (eye worm)	MBOAT family protein	0.0023	0.0608	0.0608
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1618	0.1618
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0608	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1618	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.8983	0.8983
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0023	0.0608	0.0608
Brugia malayi	MBOAT family protein	0.0023	0.0608	0.376
Schistosoma mansoni	hypothetical protein	0.0023	0.0608	0.0608
Brugia malayi	Hhat protein	0.0023	0.0608	0.376
Brugia malayi	MBOAT family protein	0.0023	0.0608	0.376
Entamoeba histolytica	hypothetical protein, conserved	0.0023	0.0608	1
Leishmania major	glycerol uptake protein, putative	0.0023	0.0608	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0023	0.0608	0.0608
Trypanosoma brucei	unspecified product	0.0019	0.0447	0.6214
Entamoeba histolytica	vacuolar protein sorting 26	0.0023	0.0608	1
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0023	0.0608	0.0608
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0023	0.0608	0.0608
Leishmania major	glycerol uptake protein, putative	0.0023	0.0608	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0447	0.0447

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 0 %	Relative activity against Retinoic acid receptor beta at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 5 %	Relative activity against Retinoic acid receptor gamma at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 5 %	Relative activity against Retinoic acid receptor gamma at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 18 %	Relative activity against Retinoic acid receptor alpha at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 18 %	Relative activity against Retinoic acid receptor alpha at 10e-6 M with respect to 10e-6 M of trans-RA	ChEMBL.	7650690
Activity (binding)	= 42 %	Relative activity against Retinoic acid receptor RXR-alpha at 10e-6 M retinoid relative to 10e-6 M of 9-cis-RA.	ChEMBL.	7650690
Activity (binding)	= 42 %	Relative activity against Retinoic acid receptor RXR-alpha at 10e-6 M retinoid relative to 10e-6 M of 9-cis-RA.	ChEMBL.	7650690
EC50 (binding)	= 540 nM	Effective concentration against Retinoic acid receptor RXR-alpha	ChEMBL.	7650690
EC50 (binding)	= 540 nM	Effective concentration against Retinoic acid receptor RXR-alpha	ChEMBL.	7650690
EC50 (binding)	= 630 nM	Effective concentration against Retinoic acid receptor RXR-alpha	ChEMBL.	7650690
EC50 (binding)	= 630 nM	Effective concentration against Retinoic acid receptor RXR-alpha	ChEMBL.	7650690

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: CHEMBL113864
PubChem: 9802575

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 200361