TDR Targets

Basic information

Technical information

TDR Targets ID: 169988
Name: 2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-m ethylphenyl)sulfanylhexan-2-ylsulfanyl]-6-met hylphenol
MW: 474.762 | Formula: C28H42O2S2
H donors: 2 H acceptors: 2 LogP: 10.14 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(Sc1cc(C)c(c(c1)C(C)(C)C)O)(Sc1cc(C)c(c(c1)C(C)(C)C)O)C
InChi: 1S/C28H42O2S2/c1-11-12-13-28(10,31-20-14-18(2)24(29)22(16-20)26(4,5)6)32-21-15-19(3)25(30)23(17-21)27(7,8)9/h14-17,29-30H,11-13H2,1-10H3
InChiKey: HTTVBNIFZONHQJ-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

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methyl-phenyl)sulfanyl-1-methyl-pentyl]sulfanyl-6-methyl-phenol
2-tert-butyl-4-[[1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)thio]-1-methylpentyl]thio]-6-methylphenol
2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-methyl-phenyl)sulfanylhexan-2-ylsulfanyl]-6-methyl-phenol
2-tert-butyl-4-[[1-[(3-tert-butyl-4-hydroxy-5-methyl-phenyl)thio]-1-methyl-pentyl]thio]-6-methyl-phenol

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	UDP-glucose 4-epimerase	0.0049	0.004	0.0146
Echinococcus granulosus	histone deacetylase 6	0.0284	0.0629	0.8973
Plasmodium falciparum	histone deacetylase 2	0.0272	0.0598	0.8466
Leishmania major	histone deacetylase, putative	0.0272	0.0598	0.8466
Toxoplasma gondii	histone deacetylase HDAC2	0.0313	0.0701	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0298	0.4251
Plasmodium vivax	histone deacetylase, putative	0.0272	0.0598	0.8466
Echinococcus granulosus	disco interacting protein 2	0.0038	0.0012	0.0177
Echinococcus granulosus	histone deacetylase 8	0.0132	0.0248	0.3542
Loa Loa (eye worm)	histone deacetylase 3	0.0313	0.0701	1
Toxoplasma gondii	hypothetical protein	0.0084	0.0126	0.1427
Plasmodium vivax	histone deacetylase 2, putative	0.0272	0.0598	0.8466
Trypanosoma brucei	histone deacetylase 2	0.0132	0.0248	0.3247
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0051	0.0045	0.0213
Leishmania major	histone deacetylase, putative	0.0313	0.0701	1
Echinococcus multilocularis	disco interacting protein 2	0.0038	0.0012	0.0177
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0132	0.0248	1
Trypanosoma brucei	histone deacetylase 3	0.0272	0.0598	0.8466
Brugia malayi	Histone deacetylase family protein	0.0272	0.0598	0.8533
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase 6	0.0284	0.0629	0.8973
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0177
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0051	0.0045	0.0641
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0051	0.0045	0.0641
Schistosoma mansoni	histone deacetylase 1 2 3	0.0132	0.0248	0.3542
Echinococcus granulosus	histone deacetylase 6	0.0272	0.0598	0.8533
Leishmania major	udp-glc 4-epimerase, putative	0.0049	0.004	0.0146
Giardia lamblia	Histone deacetylase	0.0313	0.0701	1
Echinococcus granulosus	histone deacetylase 1	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase 3	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase 6	0.0272	0.0598	0.8533
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0248	0.3542
Echinococcus granulosus	histone deacetylase 3	0.0313	0.0701	1
Plasmodium vivax	histone deacetylase 1, putative	0.0313	0.0701	1
Echinococcus granulosus	histone deacetylase	0.0272	0.0598	0.8533
Trypanosoma cruzi	histone deacetylase 1, putative	0.0313	0.0701	1
Schistosoma mansoni	histone deacetylase hda2	0.0132	0.0248	0.3542
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0051	0.0045	0.0213
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0049	0.004	0.0146
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0598	0.8466
Loa Loa (eye worm)	histone deacetylase 1	0.0313	0.0701	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0272	0.0598	0.8533
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0313	0.0701	1
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0051	0.0045	0.0213
Brugia malayi	histone deacetylase 3 (HD3)	0.0313	0.0701	1
Echinococcus granulosus	UDP glucose 4 epimerase	0.0051	0.0045	0.0641
Entamoeba histolytica	histone deacetylase, putative	0.0313	0.0701	1
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0045	0.0031	0.0437
Echinococcus multilocularis	histone deacetylase 6	0.0272	0.0598	0.8533
Brugia malayi	Disco-interacting protein 2 homolog	0.0038	0.0012	0.0177
Loa Loa (eye worm)	histone deacetylase	0.0272	0.0598	0.8533
Loa Loa (eye worm)	hypothetical protein	0.014	0.0267	0.381
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.3982	0.9887	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0051	0.0045	0.0213
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0084	0.0126	0.1427
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0598	0.8466
Toxoplasma gondii	histone deacetylase HDAC1	0.0272	0.0598	0.8466
Schistosoma mansoni	histone deacetylase 4 5	0.0272	0.0598	0.8533
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Brugia malayi	UDP galactose 4'-epimerase	0.0051	0.0045	0.0641
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Loa Loa (eye worm)	hypothetical protein	0.0313	0.0701	1
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.4028	1	1
Brugia malayi	histone deacetylase 11	0.0132	0.0248	0.3542
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0045	0.0031	0.0437
Plasmodium falciparum	histone deacetylase, putative	0.0272	0.0598	0.8466
Onchocerca volvulus		0.0038	0.0012	0.0499
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0051	0.0045	0.0641
Schistosoma mansoni	histone deacetylase	0.0313	0.0701	1
Plasmodium vivax	histone deacetylase, putative	0.0132	0.0248	0.3247
Echinococcus multilocularis	histone deacetylase 7	0.0272	0.0598	0.8533
Trypanosoma cruzi	histone deacetylase 1, putative	0.0313	0.0701	1
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0051	0.0045	0.0213
Echinococcus granulosus	histone deacetylase 7	0.0272	0.0598	0.8533
Brugia malayi	Histone deacetylase family protein	0.0272	0.0598	0.8533
Echinococcus granulosus	histone deacetylase 6	0.0272	0.0598	0.8533
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0051	0.0045	0.0213
Leishmania major	histone deacetylase, putative	0.0272	0.0598	0.8466
Trypanosoma cruzi	histone deacetylase, putative	0.0132	0.0248	0.3247
Trypanosoma cruzi	histone deacetylase, putative	0.0132	0.0248	0.3247
Schistosoma mansoni	histone deacetylase 4 5	0.0272	0.0598	0.8533
Trichomonas vaginalis	histone deacetylase, putative	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase 1	0.0313	0.0701	1
Loa Loa (eye worm)	histone deacetylase 11	0.0132	0.0248	0.3542
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0598	0.8466
Brugia malayi	Histone deacetylase 1	0.0313	0.0701	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0313	0.0701	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase 8	0.0132	0.0248	0.3542
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0313	0.0701	1
Schistosoma mansoni	histone deacetylase	0.0313	0.0701	1
Trypanosoma brucei	histone deacetylase 4	0.0272	0.0598	0.8466
Leishmania major	histone deacetylase, putative	0.0313	0.0701	1
Echinococcus multilocularis	histone deacetylase	0.0272	0.0598	0.8533
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0051	0.0045	0.0213
Toxoplasma gondii	histone deacetylase HDAC5	0.0132	0.0248	0.3247
Toxoplasma gondii	histone deacetylase HDAC4	0.0132	0.0248	0.3247
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0038	0.0012	0.0177
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0045	0.0031	0.0437
Plasmodium falciparum	histone deacetylase 1	0.0313	0.0701	1
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0045	0.0031	0.0437
Trypanosoma brucei	histone deacetylase 1	0.0313	0.0701	1
Schistosoma mansoni	histone deacetylase hda2	0.0284	0.0629	0.8973
Trypanosoma brucei	histone deacetylase, putative	0.0272	0.0598	0.8466
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0045	0.0031	0.0437

Activities

Activity type	Activity value	Assay description	Source	Reference
Lesion (functional)	= 81 %	% atherosclerotic lesions in WHHL rabbits.	ChEMBL.	1992130
mg/dl (functional)	= 1005	Compound was evaluated for the ability to lower total serum cholesterol levels in 5 Watanabe heritable hyperlipidaemic (WHHL) rabbits on day 0.	ChEMBL.	1992130
mg/dl (functional)	= 1042	Compound was evaluated for the ability to lower total serum cholesterol levels in 5 Watanabe heritable hyperlipidaemic (WHHL) rabbits on day 28.	ChEMBL.	1992130
mg/dl (functional)	= 1079	Compound was evaluated for the ability to lower total serum cholesterol levels in 5 Watanabe heritable hyperlipidaemic (WHHL) rabbits on day 56.	ChEMBL.	1992130
mg/dl (functional)	= 1095	Compound was evaluated for the ability to lower total serum cholesterol levels in 5 Watanabe heritable hyperlipidaemic (WHHL) rabbits on day 84.	ChEMBL.	1992130
mg/ml (functional)	= 3	Compound concentration in low-density lipoprotein (LDL).	ChEMBL.	1992130
nmol MDA/mg LDL (functional)	= 33	Prevention of Cu2+-induced lipid peroxidation of LDL.	ChEMBL.	1992130
Ratio (functional)	= 0.7	Molar content of compound in low-density lipoprotein (LDL) was obtained from the ratio of molecules of the compound to that of LDL particles.	ChEMBL.	1992130
ug/ml (functional)	= 6.4	Compound concentration in serum.	ChEMBL.	1992130

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: CHEMBL418798
PubChem: 9934611

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 169988