TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.507 | Formula: C25H29FN2O5
H donors: 0 H acceptors: 3 LogP: 3.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC1(CCOCC1)c1cc(OCc2ncc3c(n2)cccc3)cc(c1)F.CCOC(=O)C
InChi: 1S/C21H21FN2O3.C4H8O2/c1-25-21(6-8-26-9-7-21)16-10-17(22)12-18(11-16)27-14-20-23-13-15-4-2-3-5-19(15)24-20;1-3-6-4(2)5/h2-5,10-13H,6-9,14H2,1H3;3H2,1-2H3
InChiKey: WWXSOHCPLWTCMX-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	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
Schistosoma mansoni	lipoxygenase	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
Loa Loa (eye worm)	hypothetical protein	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0128	0.1483	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0139	0.2061	0.0679
Onchocerca volvulus		0.0166	0.3468	1
Onchocerca volvulus		0.0166	0.3468	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine kinase	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	shc transforming protein	0.0128	0.1483	0.1483
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase shark	0.0166	0.3468	0.233
Schistosoma mansoni	SH2A	0.0128	0.1483	0.1483
Brugia malayi	Protein kinase domain containing protein	0.0166	0.3468	0.233
Schistosoma mansoni	GTPase activating protein	0.0128	0.1483	0.1483
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0166	0.3468	0.233
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0166	0.3468	0.233
Schistosoma mansoni	lipoxygenase	0.0142	0.2239	0.2239
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0166	0.3468	0.233
Onchocerca volvulus		0.0166	0.3468	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0291	1	1
Schistosoma mansoni	vav2	0.0128	0.1483	0.1483
Onchocerca volvulus		0.0166	0.3468	1
Echinococcus granulosus	insulin receptor	0.0291	1	1
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0128	0.1483	0.1483
Schistosoma mansoni	hypothetical protein	0.0128	0.1483	0.1483
Brugia malayi	SH2 domain containing protein	0.0166	0.3468	0.233
Echinococcus granulosus	epidermal growth factor receptor	0.0152	0.2736	0.1471
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Brugia malayi	Protein kinase domain containing protein	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0114	0.0751	0.0751
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine kinase	0.0166	0.3468	0.233
Brugia malayi	Protein kinase domain containing protein	0.0177	0.4046	0.3009
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0152	0.2736	0.1471
Echinococcus multilocularis	c src tyrosine kinase	0.0166	0.3468	0.233
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0128	0.1483	0.1483
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Schistosoma mansoni	tensin	0.0128	0.1483	0.1483
Schistosoma mansoni	tensin	0.0128	0.1483	0.1483
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Brugia malayi	protein-tyrosine kinase	0.0166	0.3468	0.233
Echinococcus granulosus	epidermal growth factor receptor	0.0152	0.2736	0.1471
Echinococcus granulosus	tyrosine protein kinase Srms	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0152	0.2736	0.2736
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0166	0.3468	0.233
Schistosoma mansoni	hypothetical protein	0.0128	0.1483	0.1483
Schistosoma mansoni	growth factor receptor-bound protein	0.0128	0.1483	0.1483
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.0128	0.1483	0.1483
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0166	0.3468	0.233
Brugia malayi	Protein kinase domain containing protein	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Blk	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0152	0.2736	0.2736
Onchocerca volvulus		0.0166	0.3468	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK/INSR protein kinase	0.0291	1	1
Schistosoma mansoni	tensin-related	0.0128	0.1483	0.1483
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0166	0.3468	0.233
Loa Loa (eye worm)	SRC-1	0.0166	0.3468	0.233
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.2239	0.0888
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0166	0.3468	0.233
Brugia malayi	SRC-1	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0291	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Brugia malayi	Furin-like cysteine rich region family protein	0.0152	0.2736	0.1471
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0166	0.3468	0.233
Brugia malayi	Protein kinase domain containing protein	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK protein kinase	0.0166	0.3468	0.233
Brugia malayi	SH2 domain containing protein	0.0166	0.3468	0.233
Schistosoma mansoni	tensin	0.0128	0.1483	0.1483
Echinococcus multilocularis	epidermal growth factor receptor	0.0152	0.2736	0.1471
Schistosoma mansoni	tyrosine kinase	0.0114	0.0751	0.0751
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0166	0.3468	0.233
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0114	0.0751	0.0751
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tensin-related	0.0128	0.1483	0.1483
Schistosoma mansoni	adapter molecule crk	0.0128	0.1483	0.1483
Schistosoma mansoni	growth factor receptor-bound protein	0.0128	0.1483	0.1483
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0291	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine kinase	0.0166	0.3468	0.233
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0166	0.3468	0.3468
Brugia malayi	Protein kinase domain containing protein	0.0166	0.3468	0.233
Onchocerca volvulus		0.0166	0.3468	1
Schistosoma mansoni	suppressor of cytokine signaling	0.0128	0.1483	0.1483
Echinococcus granulosus	tyrosine protein kinase shark	0.0166	0.3468	0.233
Echinococcus granulosus	c src tyrosine kinase	0.0166	0.3468	0.233
Schistosoma mansoni	suppressor of cytokine signaling	0.0128	0.1483	0.1483
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0152	0.2736	0.1471
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0128	0.1483	0.1483
Schistosoma mansoni	nck2/grb4	0.0128	0.1483	0.1483
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.2239	0.0888
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0166	0.3468	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0152	0.2736	0.2736
Echinococcus multilocularis	epidermal growth factor receptor	0.0152	0.2736	0.1471
Schistosoma mansoni	signal transduction protein lnk-related	0.0128	0.1483	0.1483
Brugia malayi	hypothetical protein	0.0166	0.3468	0.233
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0166	0.3468	0.233
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0291	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Loa Loa (eye worm)	TK/FER protein kinase	0.0166	0.3468	0.233
Schistosoma mansoni	tyrosine kinase	0.0166	0.3468	0.3468
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0166	0.3468	0.233
Echinococcus multilocularis	insulin receptor	0.0291	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
delta Log P	= -1.9	Logarithm of partition coefficient of the compound was determined	ChEMBL.	1321908
Delta logS	= 1	Aqueous solubility of the compound was determined	ChEMBL.	1321908
ED50 (functional)	> 10 mg kg-1	Ex vivo potency of the compound was tested in rat blood for eicosanoid generation 1 hr after peroral administration	ChEMBL.	1321908
IC50 (binding)	= 0.2 uM	In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase	ChEMBL.	1321908
IC50 (binding)	= 0.2 uM	In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase	ChEMBL.	1321908

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: CHEMBL87032

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 143626