TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 256.363 | Formula: C16H16OS
H donors: 1 H acceptors: 1 LogP: 4.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C=CCc1cc(/C=C/c2cccs2)cc(c1O)C
InChi: 1S/C16H16OS/c1-3-5-14-11-13(10-12(2)16(14)17)7-8-15-6-4-9-18-15/h3-4,6-11,17H,1,5H2,2H3/b8-7+
InChiKey: FDUKTKJMNSNEKH-BQYQJAHWSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References
Homo sapiens	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.015	0.015
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0198	0.1343	0.1343
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.031	0.1849
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Onchocerca volvulus		0.0063	0.031	0.1849
Brugia malayi	Carboxylesterase family protein	0.0205	0.1392	0.1392
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0198	0.1343	0.1343
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.031	0.031
Brugia malayi	hypothetical protein	0.0063	0.031	0.031
Echinococcus multilocularis	acetylcholinesterase	0.0205	0.1392	0.1392
Schistosoma mansoni	loxhd1	0.0024	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Onchocerca volvulus		0.0198	0.1343	0.8017
Echinococcus granulosus	RUN	0.0024	0.0006	0.0006
Onchocerca volvulus		0.0063	0.031	0.1849
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0088	0.0088
Schistosoma mansoni	rab6-interacting	0.0024	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0198	0.1343	0.5
Onchocerca volvulus		0.0024	0.0006	0.0033
Schistosoma mansoni	polycystin 1-related	0.0024	0.0006	0.0006
Echinococcus granulosus	neuroligin	0.0035	0.0088	0.0088
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0006	0.0006
Entamoeba histolytica	hypothetical protein	0.0043	0.015	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0035	0.0088	0.0088
Loa Loa (eye worm)	carboxylesterase	0.0035	0.0088	0.0088
Brugia malayi	Pre-SET motif family protein	0.0212	0.145	0.145
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0035	0.0088	0.5
Schistosoma mansoni	peroxidasin	0.0063	0.031	0.031
Onchocerca volvulus		0.0035	0.0088	0.0526
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0088	0.0088
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0198	0.1343	0.5
Onchocerca volvulus		0.0063	0.031	0.1849
Loa Loa (eye worm)	carboxylesterase	0.0035	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0198	0.1343	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0056	0.0056
Trypanosoma brucei	hypothetical protein, conserved	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.031	0.031
Brugia malayi	hypothetical protein	0.0043	0.015	0.015
Echinococcus granulosus	carboxylesterase 5A	0.0205	0.1392	0.1392
Schistosoma mansoni	acetylcholinesterase	0.0035	0.0088	0.0088
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0006	0.5
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0006	0.0006
Echinococcus granulosus	peroxidasin	0.0063	0.031	0.031
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0056	0.0056
Schistosoma mansoni	peroxidasin	0.0063	0.031	0.031
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0962	0.7198	0.7198
Echinococcus multilocularis	carboxylesterase 5A	0.0205	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Schistosoma mansoni	hypothetical protein	0.0024	0.0006	0.0006
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Onchocerca volvulus		0.0035	0.0088	0.0526
Echinococcus multilocularis	peroxidasin	0.0063	0.031	0.031
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0198	0.1343	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0035	0.0088	0.0088
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.031	0.031
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.031	0.031
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0198	0.1343	0.5
Leishmania major	carnitine/choline acetyltransferase, putative	0.0198	0.1343	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Brugia malayi	hypothetical protein	0.0024	0.0006	0.0006
Brugia malayi	hypothetical protein	0.0035	0.0088	0.0088
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.031	0.031
Brugia malayi	Pre-SET motif family protein	0.003	0.0056	0.0056
Echinococcus granulosus	BC026374 protein S09 family	0.0035	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Brugia malayi	Blistered cuticle protein 3	0.0063	0.031	0.031
Onchocerca volvulus		0.0198	0.1343	0.8017
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0006	0.0006
Onchocerca volvulus		0.003	0.0056	0.0337
Brugia malayi	Carboxylesterase family protein	0.0035	0.0088	0.0088
Echinococcus multilocularis	neuroligin	0.0035	0.0088	0.0088
Schistosoma mansoni	lipoxygenase	0.01	0.0586	0.0586
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.031	0.031
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0006	0.0006
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.031	0.031
Brugia malayi	Carboxylesterase family protein	0.0035	0.0088	0.0088
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0198	0.1343	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0035	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0006	0.0006
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.015	0.015
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0198	0.1343	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0035	0.0088	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0205	0.1392	0.1392
Onchocerca volvulus		0.0198	0.1343	0.8017
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0029	0.0029
Onchocerca volvulus		0.0024	0.0006	0.0033
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.031	0.1849
Schistosoma mansoni	gliotactin	0.0035	0.0088	0.0088
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0056	0.0056
Schistosoma mansoni	lipoxygenase	0.0142	0.0915	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0088	0.0088
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0035	0.0088	0.0088
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.031	0.1849
Schistosoma mansoni	choline o-acyltransferase	0.0198	0.1343	0.1343
Entamoeba histolytica	hypothetical protein	0.0043	0.015	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.031	0.031
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0198	0.1343	0.1343
Brugia malayi	Doublecortin family protein	0.0024	0.0006	0.0006
Entamoeba histolytica	hypothetical protein	0.0043	0.015	0.5
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Schistosoma mansoni	rab6-interacting	0.0024	0.0006	0.0006
Brugia malayi	hypothetical protein	0.0024	0.0006	0.0006
Onchocerca volvulus	Peroxidase homolog	0.0063	0.031	0.1849
Echinococcus granulosus	muscleblind protein	0.0177	0.1182	0.1182
Trypanosoma cruzi	hypothetical protein, conserved	0.0198	0.1343	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Echinococcus multilocularis	acetylcholinesterase	0.0205	0.1392	0.1392
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0198	0.1343	0.5
Loa Loa (eye worm)	carboxylesterase	0.0205	0.1392	0.1392
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.0915	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Schistosoma mansoni	choline o-acyltransferase	0.1328	1	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0198	0.1343	0.1343
Trypanosoma cruzi	hypothetical protein, conserved	0.0198	0.1343	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0205	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0205	0.1392	0.1392
Brugia malayi	Carboxylesterase family protein	0.0035	0.0088	0.0088
Trypanosoma cruzi	hypothetical protein, conserved	0.0198	0.1343	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.0915	0.0915
Brugia malayi	Choline O-acetyltransferase	0.1328	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0035	0.0088	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0035	0.0088	0.5
Onchocerca volvulus		0.0035	0.0088	0.0526
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0006	0.0006
Echinococcus multilocularis	para nitrobenzyl esterase	0.0035	0.0088	0.0088
Echinococcus multilocularis	muscleblind protein 1	0.0177	0.1182	0.1182
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0035	0.0088	0.0088
Trypanosoma cruzi	hypothetical protein, conserved	0.0198	0.1343	0.5
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1182	0.1182
Brugia malayi	Muscleblind-like protein	0.0177	0.1182	0.1182
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0198	0.1343	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0006	0.0006
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0198	0.1343	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0056	0.0056
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0006	0.0006
Onchocerca volvulus	Peroxidase homolog	0.0063	0.031	0.1849
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0006	0.0006
Schistosoma mansoni	hypothetical protein	0.0043	0.015	0.015
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0029	0.0029
Schistosoma mansoni	BC026374 protein (S09 family)	0.0035	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.031	0.031
Echinococcus granulosus	acetylcholinesterase	0.0205	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Leishmania major	carnitine palmitoyltransferase-like protein	0.0198	0.1343	0.5
Brugia malayi	Carboxylesterase family protein	0.0035	0.0088	0.0088
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.145	0.145
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0198	0.1343	0.1343
Onchocerca volvulus		0.0035	0.0088	0.0526
Echinococcus granulosus	acetylcholinesterase	0.0205	0.1392	0.1392
Plasmodium vivax	SET domain protein, putative	0.003	0.0056	1
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.031	0.1849
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0198	0.1343	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0198	0.1343	0.1343
Echinococcus multilocularis	choline O acetyltransferase	0.1328	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Echinococcus multilocularis	muscleblind protein	0.0177	0.1182	0.1182
Echinococcus multilocularis	RUN	0.0024	0.0006	0.0006
Onchocerca volvulus		0.0198	0.1343	0.8017
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0048	0.0048
Brugia malayi	Peroxidasin	0.0063	0.031	0.031
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0056	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0198	0.1343	0.1343
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0198	0.1343	0.5
Echinococcus granulosus	choline O acetyltransferase	0.1328	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0205	0.1392	0.1392
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0198	0.1343	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1182	0.1182
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0056	0.0056
Loa Loa (eye worm)	choline O-acetyltransferase	0.1328	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0242	0.1675	1
Loa Loa (eye worm)	hypothetical protein	0.1328	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0088	0.0088
Onchocerca volvulus		0.0242	0.1675	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.031	0.031
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.015	0.015
Onchocerca volvulus		0.0035	0.0088	0.0526
Brugia malayi	Carboxylesterase family protein	0.0205	0.1392	0.1392
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0056	0.0056

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.065 uM	Inhibition of human neutrophil 5-lipoxygenase	ChEMBL.	2113949
IC50 (binding)	= 0.065 uM	Inhibition of human neutrophil 5-lipoxygenase	ChEMBL.	2113949
IC50 (binding)	= 0.73 uM	Inhibition of human platelet Prostaglandin G/H synthase	ChEMBL.	2113949
IC50 (binding)	= 0.73 uM	Inhibition of human platelet Prostaglandin G/H synthase	ChEMBL.	2113949

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: CHEMBL56833

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 85053