TDR Targets

Basic information

Technical information

TDR Targets ID: 414218
Name: 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4- dione
MW: 168.147 | Formula: C8H8O4
H donors: 2 H acceptors: 4 LogP: 0.55 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCC1=C(O)C(=O)C=C(C1=O)O
InChi: 1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3
InChiKey: WJSQCAWGGRFZJK-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

3-ethyl-2,5-dihydroxy-1,4-benzoquinone
3-ethyl-2,5-dihydroxy-cyclohexa-2,5-diene-1,4-dione
3-ethyl-2,5-dihydroxy-p-benzoquinone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase	Starlite/ChEMBL	References

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
Schistosoma mansoni	cellular tumor antigen P53	0.0199	0.0915	0.0625
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Trypanosoma cruzi	hypothetical protein, conserved	0.049	0.3157	1
Trichomonas vaginalis	conserved hypothetical protein	0.1378	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.049	0.3157	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Schistosoma mansoni	hypothetical protein	0.049	0.3157	0.2938
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0087	0.0049	0.0037
Brugia malayi	brahma associated protein 60 kDa	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.049	0.3157	0.3157
Brugia malayi	LBP/BPI	0.0327	0.1899	0.1899
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0439	0.2764	0.2764
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0129	0.0373	0.0373
Onchocerca volvulus		0.0766	0.5284	0.4809
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2919	0.2919
Trypanosoma cruzi	hypothetical protein, conserved	0.049	0.3157	1
Onchocerca volvulus		0.0766	0.5284	0.4809
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.049	0.3157	1
Onchocerca volvulus		0.0766	0.5284	0.4809
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.049	0.3157	1
Leishmania major	hypothetical protein, conserved	0.049	0.3157	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.049	0.3157	1
Schistosoma mansoni	hypothetical protein	0.1378	1	1
Brugia malayi	YY1-associated factor 2	0.049	0.3157	0.3157
Onchocerca volvulus		0.0439	0.2764	0.2035
Schistosoma mansoni	brg-1 associated factor	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.049	0.3157	0.3157
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0129	0.0373	0.5
Onchocerca volvulus		0.049	0.3157	0.2468
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.049	0.3157	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0459	0.2919	0.2919
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.049	0.3157	0.3157
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0766	0.5284	0.5284
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0087	0.0049	0.0049
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0439	0.2764	0.2764
Schistosoma mansoni	fusion	0.049	0.3157	0.2938
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0087	0.0049	0.0037
Plasmodium vivax	hypothetical protein, conserved	0.1378	1	0.5
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0235	0.1191	0.091
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Onchocerca volvulus		0.0766	0.5284	0.4809
Chlamydia trachomatis	SWIB complex protein	0.1378	1	0.5
Echinococcus multilocularis	zinc finger protein Ran binding	0.049	0.3157	0.3157
Onchocerca volvulus		0.0327	0.1899	0.1083
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.049	0.3157	0.3157
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0439	0.2764	0.2764
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0087	0.0049	0.0037
Schistosoma mansoni	zinc finger protein	0.049	0.3157	0.2938
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0201	0.0929	0.0639
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Onchocerca volvulus		0.049	0.3157	0.2468
Loa Loa (eye worm)	hypothetical protein	0.0411	0.2546	0.2546
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0439	0.2764	0.2764
Brugia malayi	SWIB/MDM2 domain containing protein	0.1378	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1378	1	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.049	0.3157	0.3157
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0087	0.0049	0.0049
Echinococcus multilocularis	SWI:SNF matrix associated	0.1378	1	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0766	0.5284	0.5284
Schistosoma mansoni	TRABID protein (C64 family)	0.049	0.3157	0.2938
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.049	0.3157	1
Leishmania major	hypothetical protein, conserved	0.049	0.3157	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.049	0.3157	0.3157
Schistosoma mansoni	hypothetical protein	0.1378	1	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0766	0.5284	0.5284
Trichomonas vaginalis	conserved hypothetical protein	0.0121	0.031	0.0298
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0129	0.0373	0.0065
Leishmania major	hypothetical protein, conserved	0.049	0.3157	1
Onchocerca volvulus		0.0766	0.5284	0.4809
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0439	0.2764	0.2764
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0439	0.2764	0.2764
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0766	0.5284	0.5284
Loa Loa (eye worm)	hypothetical protein	0.0766	0.5284	0.5284
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.049	0.3157	0.2892
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0121	0.031	0.0946
Onchocerca volvulus		0.0766	0.5284	0.4809
Echinococcus multilocularis	SWI:SNF matrix associated	0.1378	1	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Trypanosoma brucei	hypothetical protein, conserved	0.049	0.3157	1
Leishmania major	hypothetical protein, conserved	0.049	0.3157	1
Echinococcus granulosus	zinc finger protein Ran binding	0.049	0.3157	0.3157
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0121	0.031	0.0946
Schistosoma mansoni	hypothetical protein	0.1378	1	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.049	0.3157	0.2468
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0235	0.1191	0.1191
Echinococcus multilocularis	tumor protein p63	0.1361	0.9874	0.9874
Echinococcus granulosus	tumor protein p63	0.1361	0.9874	0.9874
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1899	0.1899
Onchocerca volvulus		0.0766	0.5284	0.4809
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.049	0.3157	0.3157
Brugia malayi	hypothetical protein	0.0439	0.2764	0.2764
Toxoplasma gondii	ran binding protein	0.049	0.3157	0.2892
Onchocerca volvulus		0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1899	0.1899
Echinococcus multilocularis	ring and YY1 binding protein	0.049	0.3157	0.3157
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0201	0.0929	0.0929
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0373	0.0373
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.049	0.3157	0.3157
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Trypanosoma cruzi	WLM domain containing protein, putative	0.049	0.3157	1
Loa Loa (eye worm)	PDE1B protein	0.0235	0.1191	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0915	0.0915
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0121	0.031	0.0946
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0121	0.031	0.031
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.049	0.3157	0.3157
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1899	0.1899
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0121	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0929	0.0929
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0235	0.1191	0.1191
Loa Loa (eye worm)	hypothetical protein	0.049	0.3157	0.3157
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1378	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1378	1	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0439	0.2764	0.2764
Onchocerca volvulus		0.049	0.3157	0.2468
Loa Loa (eye worm)	hypothetical protein	0.0439	0.2764	0.2764
Trypanosoma brucei	hypothetical protein, conserved	0.049	0.3157	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1378	1	1
Echinococcus granulosus	ring and YY1 binding protein	0.049	0.3157	0.3157
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1378	1	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Schistosoma mansoni	RNA binding protein	0.049	0.3157	0.2938
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0087	0.0049	0.0049
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0439	0.2764	0.2764
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0129	0.0373	0.0373
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0129	0.0373	0.0373
Chlamydia trachomatis	DNA topoisomerase I	0.1378	1	0.5
Onchocerca volvulus		0.0439	0.2764	0.2035
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.049	0.3157	0.3157
Trichomonas vaginalis	conserved hypothetical protein	0.0327	0.1899	0.1889
Brugia malayi	hypothetical protein	0.0439	0.2764	0.2764
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Leishmania major	hypothetical protein, conserved	0.049	0.3157	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0121	0.031	0.0298
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0121	0.031	0.0298
Loa Loa (eye worm)	hypothetical protein	0.049	0.3157	0.3157
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.049	0.3157	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0129	0.0373	0.0373
Echinococcus granulosus	SWI:SNF matrix associated	0.1378	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1899	0.1899
Onchocerca volvulus		0.0766	0.5284	0.4809
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1378	1	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0439	0.2764	0.2764
Echinococcus multilocularis	SWI:SNF matrix associated	0.1378	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1378	1	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0235	0.1191	0.1191
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.049	0.3157	1
Brugia malayi	hypothetical protein	0.0327	0.1899	0.1899
Loa Loa (eye worm)	brahma associated protein	0.1378	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.049	0.3157	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.049	0.3157	0.3157
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0121	0.031	0.0298
Onchocerca volvulus		0.049	0.3157	0.2468

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10.4 uM	Binding affinity to recombinant XIAP BIR3 by FP assay	ChEMBL.	16962773
Ki (binding)	= 10.4 uM	Binding affinity to recombinant XIAP BIR3 by FP assay	ChEMBL.	16962773
MIC (functional)	= 62.3 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in water measured after 4 weeks	ChEMBL.	No reference
MIC (functional)	= 70 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in DMSO measured after 4 weeks	ChEMBL.	No reference
MIC (functional)	= 109 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method	ChEMBL.	No reference
MIC (functional)	= 120 ug ml-1	Antimycobacterial activity against MDR Mycobacterium tuberculosis grown in MGIT liquid medium assessed as growth inhibition measured after 4 weeks by BACTEC method	ChEMBL.	No reference

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: CHEMBL222173
PubChem: 821411

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 414218