TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.661 | Formula: C31H41NO5
H donors: 2 H acceptors: 3 LogP: 2.08 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OCc1ccccc1c1ccc(cc1)COC1CC[C@@H]([C@H]1OC/C=C\CCC(=O)O)N1CCCCCC1
InChi: 1S/C31H41NO5/c33-22-26-10-5-6-11-27(26)25-15-13-24(14-16-25)23-37-29-18-17-28(32-19-7-1-2-8-20-32)31(29)36-21-9-3-4-12-30(34)35/h3,5-6,9-11,13-16,28-29,31,33H,1-2,4,7-8,12,17-23H2,(H,34,35)/b9-3-/t28-,29?,31+/m0/s1
InChiKey: KCLYPNKWGQYJSE-UCXRAKIQSA-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	thromboxane A2 receptor	Starlite/ChEMBL	No references
Rattus norvegicus	Thromboxane A2 receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	opsin-like receptor	Thromboxane A2 receptor	341 aa	313 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Onchocerca volvulus		0.001	0.0586	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0046	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0025	0.4499	1
Onchocerca volvulus		0.001	0.0586	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0018	0.2623	0.2623
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0018	0.2623	0.2623
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Brugia malayi	Variant SH3 domain containing protein	0.0016	0.2037	0.2037
Echinococcus multilocularis	NCK adaptor protein	0.0016	0.2037	0.2037
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0018	0.2623	0.2623
Loa Loa (eye worm)	RNA binding protein	0.0046	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0046	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Blk	0.001	0.0586	0.0586
Echinococcus multilocularis	tyrosine kinase	0.001	0.0586	0.0586
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0025	0.4499	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0025	0.4499	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0016	0.2037	0.2037
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Schistosoma mansoni	nck2/grb4	0.0016	0.2037	0.2037
Loa Loa (eye worm)	TK/ABL protein kinase	0.001	0.0586	0.0586
Brugia malayi	Sex muscle abnormal protein 5	0.0016	0.2037	0.2037
Echinococcus multilocularis	tyrosine protein kinase Srms	0.001	0.0586	0.0586
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Echinococcus granulosus	tyrosine protein kinase shark	0.001	0.0586	0.0586
Schistosoma mansoni	tyrosine kinase	0.0018	0.2623	0.2623
Brugia malayi	Variant SH3 domain containing protein	0.0016	0.2037	0.2037
Brugia malayi	Protein kinase domain containing protein	0.001	0.0586	0.0586
Onchocerca volvulus		0.001	0.0586	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0034	0.664	0.664
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase shark	0.001	0.0586	0.0586
Echinococcus granulosus	growth factor receptor bound protein 2	0.0016	0.2037	0.2037
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.664	0.664
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0034	0.664	0.664
Loa Loa (eye worm)	TAR-binding protein	0.0046	1	1
Echinococcus granulosus	c src tyrosine kinase	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0586	0.0586
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0018	0.2623	0.2623
Schistosoma mansoni	tyrosine kinase	0.0018	0.2623	0.2623
Echinococcus granulosus	tar DNA binding protein	0.0046	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.664	0.664
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0025	0.4499	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0016	0.2037	0.2037
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Schistosoma mansoni	tyrosine kinase	0.001	0.0586	0.0586
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0016	0.2037	0.2037
Schistosoma mansoni	tar DNA-binding protein	0.0046	1	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0025	0.4499	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0018	0.2623	0.2623
Brugia malayi	SRC-1	0.0018	0.2623	0.2623
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0025	0.4499	0.4499
Trichomonas vaginalis	ap endonuclease, putative	0.0025	0.4499	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0018	0.2623	0.2623
Echinococcus granulosus	tyrosine kinase	0.001	0.0586	0.0586
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0018	0.2623	0.2623
Brugia malayi	protein-tyrosine kinase	0.001	0.0586	0.0586
Brugia malayi	Protein kinase domain containing protein	0.001	0.0586	0.0586
Schistosoma mansoni	tyrosine kinase	0.0018	0.2623	0.2623
Loa Loa (eye worm)	SRC-1	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0018	0.2623	0.2623
Echinococcus granulosus	tyrosine kinase	0.001	0.0586	0.0586
Brugia malayi	Protein kinase domain containing protein	0.001	0.0586	0.0586
Onchocerca volvulus		0.001	0.0586	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0025	0.4499	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0018	0.2623	0.2623
Onchocerca volvulus		0.001	0.0586	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0025	0.4499	0.4499
Brugia malayi	hypothetical protein	0.001	0.0586	0.0586
Brugia malayi	SH2 domain containing protein	0.001	0.0586	0.0586
Schistosoma mansoni	tyrosine kinase	0.001	0.0586	0.0586
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0018	0.2623	0.2623
Echinococcus granulosus	tyrosine protein kinase Blk	0.001	0.0586	0.0586
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.001	0.0586	0.0586
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.664	0.664
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0025	0.4499	0.5
Brugia malayi	Protein kinase domain containing protein	0.001	0.0586	0.0586
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Echinococcus multilocularis	tar DNA binding protein	0.0046	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.664	0.664
Echinococcus granulosus	tyrosine protein kinase ABL1	0.001	0.0586	0.0586
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0535	0.0535
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0025	0.4499	0.4499
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.001	0.0586	0.1303
Schistosoma mansoni	ap endonuclease	0.0025	0.4499	0.4499
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.001	0.0586	0.0586
Brugia malayi	SH2 domain containing protein	0.001	0.0586	0.0586
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.001	0.0586	0.0586
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0025	0.4499	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.001	0.0586	0.0586
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0016	0.2037	0.2037
Schistosoma mansoni	ap endonuclease	0.0025	0.4499	0.4499
Schistosoma mansoni	tar DNA-binding protein	0.0046	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0025	0.4499	0.4499
Trichomonas vaginalis	ap endonuclease, putative	0.0025	0.4499	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2037	0.2037
Schistosoma mansoni	growth factor receptor-bound protein	0.0016	0.2037	0.2037
Schistosoma mansoni	tar DNA-binding protein	0.0046	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0018	0.2623	0.2623
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.664	0.664
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.664	0.664
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0025	0.4499	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.2623	0.2623
Brugia malayi	TAR-binding protein	0.0046	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.001	0.0586	0.0586
Onchocerca volvulus		0.001	0.0586	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0018	0.2623	0.2623
Schistosoma mansoni	adapter molecule crk	0.0016	0.2037	0.2037
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0025	0.4499	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.664	0.664
Schistosoma mansoni	tar DNA-binding protein	0.0046	1	1
Toxoplasma gondii	exonuclease III APE	0.0025	0.4499	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0046	1	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0025	0.4499	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0586	0.0586
Brugia malayi	Protein kinase domain containing protein	0.001	0.0586	0.0586
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0025	0.4499	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0586	0.0586
Schistosoma mansoni	tyrosine kinase	0.0018	0.2623	0.2623
Loa Loa (eye worm)	TK protein kinase	0.001	0.0586	0.0586
Echinococcus granulosus	NCK adaptor protein	0.0016	0.2037	0.2037
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0018	0.2623	0.2623
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0016	0.2037	0.2037

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 8.2	In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip	ChEMBL.	No reference
Kd (functional)	= 8.5	In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood	ChEMBL.	No reference
pA2 (functional)	= 8.2	In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip	ChEMBL.	No reference
pA2 (functional)	= 8.5	In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood	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: CHEMBL350805

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 276645