TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 254.324 | Formula: C17H18O2
H donors: 1 H acceptors: 1 LogP: 4.54 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1/C=C/c1cc(C)c(c(c1)C)O
InChi: 1S/C17H18O2/c1-12-10-14(11-13(2)17(12)18)8-9-15-6-4-5-7-16(15)19-3/h4-11,18H,1-3H3/b9-8+
InChiKey: RGPFZCJJXYTGMX-CMDGGOBGSA-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
Echinococcus multilocularis	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
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 japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	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	choline O acetyltransferase	0.0188	0.1975	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0188	0.1975	1
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0505	1
Schistosoma mansoni	peroxidasin	0.0063	0.0505	0.2559
Brugia malayi	Choline O-acetyltransferase	0.0188	0.1975	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0505	0.2559
Onchocerca volvulus		0.0024	0.0039	0.0767
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0158	0.1621	0.8212
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0184	0.1924	1
Giardia lamblia	Farnesyl diphosphate synthase	0.0073	0.0613	0.3187
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0039	0.0196
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0158	0.1621	0.8093
Brugia malayi	hypothetical protein	0.0063	0.0505	0.2559
Schistosoma mansoni	rab6-interacting	0.0024	0.0039	0.0196
Brugia malayi	hypothetical protein	0.0024	0.0039	0.0196
Onchocerca volvulus		0.0024	0.0039	0.0767
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.0505	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Brugia malayi	Polyprenyl synthetase family protein	0.0073	0.0613	0.3106
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0184	0.1924	1
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.0505	1
Onchocerca volvulus		0.0063	0.0505	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0184	0.1924	1
Mycobacterium ulcerans	naphthoate synthase	0.0871	1	1
Schistosoma mansoni	peroxidasin	0.0063	0.0505	0.2559
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.0073	0.0613	0.3106
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Echinococcus multilocularis	choline O acetyltransferase	0.0188	0.1975	1
Brugia malayi	Peroxidasin	0.0063	0.0505	0.2559
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0049	0.0335	0.1699
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.0073	0.0613	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0039	0.0196
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.0073	0.0613	0.3047
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0505	0.2559
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0049	0.0335	0.1699
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0158	0.1621	0.8093
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0184	0.1924	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0039	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0184	0.1924	0.9746
Onchocerca volvulus		0.0063	0.0505	1
Giardia lamblia	CDC72	0.0184	0.1924	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0049	0.0335	0.1699
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0158	0.1621	0.8212
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.1433	0.7259
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0505	0.2559
Onchocerca volvulus		0.0049	0.0335	0.6637
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0317	0.1603
Echinococcus granulosus	CREB binding protein	0.0101	0.0947	0.4795
Onchocerca volvulus		0.0049	0.0335	0.6637
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1975	1
Brugia malayi	N-myristoyltransferase 2	0.0184	0.1924	0.9746
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0073	0.0613	1
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0505	1
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0049	0.0335	0.1699
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.0101	0.0947	0.4795
Schistosoma mansoni	CREB-binding protein 2	0.0101	0.0947	0.4795
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0184	0.1924	0.9746
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0184	0.1924	1
Schistosoma mansoni	loxhd1	0.0024	0.0039	0.0196
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0049	0.0335	0.1699
Leishmania major	N-myristoyl transferase, putative	0.0184	0.1924	1
Schistosoma mansoni	rab6-interacting	0.0024	0.0039	0.0196
Schistosoma mansoni	choline o-acyltransferase	0.0049	0.0335	0.1699
Schistosoma mansoni	polycystin 1-related	0.0024	0.0039	0.0196
Onchocerca volvulus		0.0049	0.0335	0.6637
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0039	0.0196
Trypanosoma brucei	N-myristoyl transferase, putative	0.0184	0.1924	1
Schistosoma mansoni	N-myristoyltransferase	0.0184	0.1924	0.9746
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0039	0.0196
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.0073	0.0613	0.3047
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0505	0.2559
Echinococcus multilocularis	RUN	0.0024	0.0039	0.0196
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0039	0.0196
Echinococcus granulosus	peroxidasin	0.0063	0.0505	0.2559
Mycobacterium tuberculosis	Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase)	0.0871	1	1
Onchocerca volvulus		0.0063	0.0505	1
Brugia malayi	hypothetical protein	0.0024	0.0039	0.0196
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0158	0.1621	0.8212
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0039	0.0196
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0039	0.0196
Echinococcus multilocularis	CREB binding protein	0.0069	0.0574	0.2905
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Echinococcus granulosus	CREB binding protein	0.0062	0.0492	0.249
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0505	1
Trypanosoma brucei	N-myristoyltransferase	0.0184	0.1924	1
Echinococcus granulosus	RUN	0.0024	0.0039	0.0196
Onchocerca volvulus		0.0049	0.0335	0.6637
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0505	0.2559
Schistosoma mansoni	choline o-acyltransferase	0.0188	0.1975	1
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.0073	0.0613	0.3106
Loa Loa (eye worm)	polyprenyl synthetase	0.0073	0.0613	0.3106
Brugia malayi	TAZ zinc finger family protein	0.0101	0.0947	0.4795
Schistosoma mansoni	hypothetical protein	0.0024	0.0039	0.0196
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0049	0.0335	0.1699
Schistosoma mansoni	lipoxygenase	0.01	0.0929	0.4707
Brugia malayi	Blistered cuticle protein 3	0.0063	0.0505	0.2559
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.0073	0.0613	0.3106
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0121	0.1182	0.4335
Brugia malayi	Choline O-acetyltransferase	0.0188	0.1975	1
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0184	0.1924	0.5
Leishmania major	farnesyl pyrophosphate synthase	0.0073	0.0613	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1621	0.8212
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.0073	0.0613	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Schistosoma mansoni	lipoxygenase	0.0142	0.1433	0.7259
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0505	1
Brugia malayi	Doublecortin family protein	0.0024	0.0039	0.0196
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0184	0.1924	0.9746
Loa Loa (eye worm)	CBP-B	0.007	0.0584	0.2957
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0039	0.0196
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.0073	0.0613	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.1433	0.7259
Echinococcus multilocularis	peroxidasin	0.0063	0.0505	0.2559
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0158	0.1621	0.8093
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0505	0.2559
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0505	0.2559
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0505	0.2559
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0505	0.2559

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibition of human neutrophil 5-lipoxygenase	ChEMBL.	2113949
IC50 (binding)	= 0.1 uM	Inhibition of human neutrophil 5-lipoxygenase	ChEMBL.	2113949
IC50 (binding)	= 1.1 uM	Inhibition of human platelet Prostaglandin G/H synthase	ChEMBL.	2113949
IC50 (binding)	= 1.1 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: CHEMBL300159

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 82629