TDR Targets

Basic information

Technical information

TDR Targets ID: 138637
Name: [(2E)-3,7-dimethylocta-2,6-dienyl] 3,4,5-trih ydroxybenzoate
MW: 306.354 | Formula: C17H22O5
H donors: 3 H acceptors: 4 LogP: 4.07 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C\COC(=O)c1cc(O)c(c(c1)O)O)/CCC=C(C)C
InChi: 1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+
InChiKey: MSJJHLNDRMIKET-KPKJPENVSA-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

3,4,5-trihydroxybenzoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Squalene monooxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	squalene monooxygenase, putative	Get druggable targets OG5_129832	All targets in OG5_129832
Leishmania donovani	squalene monooxygenase-like protein	Get druggable targets OG5_129832	All targets in OG5_129832
Leishmania major	squalene monooxygenase-like protein	Get druggable targets OG5_129832	All targets in OG5_129832
Leishmania mexicana	squalene monooxygenase-like protein	Get druggable targets OG5_129832	All targets in OG5_129832
Trypanosoma brucei	squalene monooxygenase, putative	Get druggable targets OG5_129832	All targets in OG5_129832
Candida albicans	squalene epoxidase, erosterol biosynthesis	Get druggable targets OG5_129832	All targets in OG5_129832
Leishmania infantum	squalene monooxygenase-like protein	Get druggable targets OG5_129832	All targets in OG5_129832
Leishmania braziliensis	squalene monooxygenase-like protein	Get druggable targets OG5_129832	All targets in OG5_129832
Trypanosoma congolense	squalene monooxygenase, putative	Get druggable targets OG5_129832	All targets in OG5_129832
Candida albicans	squalene epoxidase, erosterol biosynthesis	Get druggable targets OG5_129832	All targets in OG5_129832
Trypanosoma brucei gambiense	squalene monooxygenase, putative	Get druggable targets OG5_129832	All targets in OG5_129832
Trypanosoma cruzi	squalene monooxygenase, putative	Get druggable targets OG5_129832	All targets in OG5_129832

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
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Echinococcus multilocularis	Chromo domain	0.0012	0.004	0.004
Trichomonas vaginalis	rotamase, putative	0.0036	0.0306	0.3775
Echinococcus multilocularis	chromobox protein 1	0.0075	0.0744	0.0744
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.013	1
Schistosoma mansoni	hypothetical protein	0.0012	0.004	0.004
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.1539	0.1539
Echinococcus granulosus	chromobox protein 1	0.0075	0.0744	0.0744
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.1346	0.8746
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.013	0.0323
Toxoplasma gondii	histone lysine methyltransferase SET1	0.012	0.1245	1
Schistosoma mansoni	rotamase	0.0036	0.0306	0.0306
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.002	0.0121	0.0121
Brugia malayi	M-phase phosphoprotein, mpp8	0.0012	0.004	0.0257
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0035	0.0296	0.0835
Echinococcus granulosus	cpg binding protein	0.0067	0.0651	0.0651
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.013	0.0323
Trypanosoma cruzi	squalene monooxygenase, putative	0.0301	0.3276	1
Schistosoma mansoni	chromobox protein	0.0075	0.0744	0.0744
Brugia malayi	CXXC zinc finger family protein	0.0063	0.0611	0.3969
Toxoplasma gondii	exonuclease III APE	0.002	0.013	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0374	0.2431
Leishmania major	squalene monooxygenase-like protein	0.0301	0.3276	1
Brugia malayi	chromobox protein homolog 3	0.0042	0.0374	0.2431
Schistosoma mansoni	cpg binding protein	0.0063	0.0611	0.0611
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.013	1
Loa Loa (eye worm)	CHromoDomain protein family member	0.0016	0.008	0.052
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0236	0.2789
Brugia malayi	Protein cec-1.	0.0012	0.004	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0078	0.0078
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0146	0.1539	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0134	0.1406	0.1406
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1539	0.1539
Echinococcus multilocularis	dnaJ subfamily B	0.0902	1	1
Trypanosoma cruzi	squalene monooxygenase, putative	0.0301	0.3276	1
Onchocerca volvulus		0.0033	0.0272	0.4069
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0078	0.0078
Trichomonas vaginalis	helicase, putative	0.0014	0.0062	0.0322
Schistosoma mansoni	cpg binding protein	0.0067	0.0651	0.0651
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.013	0.1277
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0014	0.0055	0.0055
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0012	0.004	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0374	0.4746
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.013	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.002	0.0126	0.1223
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Trichomonas vaginalis	chromobox protein, putative	0.0075	0.0744	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.013	0.5
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0035	0.0296	0.0835
Schistosoma mansoni	hypothetical protein	0.0902	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.041	0.5254
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Schistosoma mansoni	chromobox protein	0.0075	0.0744	0.0744
Echinococcus granulosus	chromobox protein 2	0.0012	0.004	0.004
Loa Loa (eye worm)	heterochromatin protein 1	0.0075	0.0744	0.4838
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0374	0.4746
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0027	0.02	0.2279
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Brugia malayi	Heterochromatin protein 1	0.0075	0.0744	0.4838
Echinococcus granulosus	expressed protein	0.0036	0.0306	0.0306
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0374	0.5856
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.1346	0.8746
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0236	0.2789
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0272	0.1767
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0035	0.0296	0.0835
Brugia malayi	Associated with TFs and helicases family protein	0.0012	0.004	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Trypanosoma brucei	squalene monooxygenase, putative	0.0301	0.3276	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0003	0.0003
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0012	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Schistosoma mansoni	cpg binding protein	0.0067	0.0651	0.0651
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.013	0.3508
Schistosoma mansoni	chromobox protein	0.0012	0.004	0.004
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0078	0.0078
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0035	0.0296	0.0835
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0036	0.0306	0.1986
Brugia malayi	MH2 domain containing protein	0.0129	0.1346	0.8746
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0118	0.0768
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0019	0.0114	0.1056
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0146	0.1539	0.1539
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0036	0.0306	0.1986
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0012	0.004	0.004
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0078	0.0078
Loa Loa (eye worm)	histone methyltransferase	0.002	0.0121	0.0786
Schistosoma mansoni	ap endonuclease	0.002	0.013	0.013
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0012	0.004	0.0124
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.013	0.013
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.041	0.5254
Echinococcus granulosus	Chromo domain	0.0012	0.004	0.004
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0027	0.02	0.2279
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0012	0.004	0.004
Brugia malayi	Valyl-tRNA synthetase	0.0012	0.004	0.0257
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.013	0.0842
Brugia malayi	CHD4 protein	0.0016	0.008	0.052
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0012	0.004	0.004
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.002	0.0121	0.0121
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0063	0.0611	0.3969
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0306	0.3775
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.1539	0.1539
Schistosoma mansoni	chromobox protein	0.0012	0.004	0.004
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0016	0.008	0.008
Echinococcus multilocularis	chromobox protein 1	0.0075	0.0744	0.0744
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0035	0.0296	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0027	0.02	0.2279
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.013	0.1277
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.013	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0146	0.1539	0.1539
Schistosoma mansoni	ap endonuclease	0.002	0.013	0.013
Toxoplasma gondii	peptidylprolyl isomerase	0.0035	0.0296	0.2226
Brugia malayi	SET domain containing protein	0.0014	0.0055	0.0358
Echinococcus multilocularis	cpg binding protein	0.0067	0.0651	0.0651
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1539	0.1539
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.013	0.0842
Echinococcus granulosus	chromobox protein 1	0.0075	0.0744	0.0744
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.013	0.0323
Echinococcus multilocularis	chromobox protein 2	0.0012	0.004	0.004
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.013	0.5
Toxoplasma gondii	chromodomain helicase DNA binding protein CHD1/SWI2/SNF2	0.0012	0.004	0.0124
Trichomonas vaginalis	rotamase, putative	0.0035	0.0296	0.364
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0016	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0257
Echinococcus multilocularis	Chromobox protein 3	0.0012	0.004	0.004
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0016	0.008	0.008
Loa Loa (eye worm)	helicase	0.0012	0.004	0.0257
Onchocerca volvulus		0.0063	0.0611	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.013	0.013
Echinococcus multilocularis	expressed protein	0.0036	0.0306	0.0306
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0126	0.1223
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0012	0.004	0.0124
Trichomonas vaginalis	chromobox protein, putative	0.0075	0.0744	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0012	0.004	0.004
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0146	0.1539	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0078	0.0078
Echinococcus granulosus	Chromobox protein 3	0.0012	0.004	0.004
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0062	0.0322
Brugia malayi	hypothetical protein	0.0012	0.004	0.0257
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0146	0.1539	0.1539
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.041	0.6485
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.013	1
Onchocerca volvulus		0.0014	0.0055	0.0271
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.013	0.0323

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.5 uM	Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)	ChEMBL.	11086721
IC50 (binding)	= 12.5 uM	Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)	ChEMBL.	11086721
MFC (functional)	= 50 ug ml-1	Minimum fungicidal concentration of the compound against Saccharomyces cerevisiae	ChEMBL.	11212107
MFC (functional)	= 50 ug ml-1	Minimum fungicidal concentration of the compound against Saccharomyces cerevisiae	ChEMBL.	11212107
MFC (functional)	= 50 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	ChEMBL.	12083872

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: CHEMBL85907
PubChem: 10946694

Bibliographic References

2 literature references were 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 138637