TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 321.413 | Formula: C21H23NO2
H donors: 1 H acceptors: 3 LogP: 5.51 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=C)C(C(=O)O)CCC/C=C(/c1cccnc1)\c1ccccc1
InChi: 1S/C21H23NO2/c1-16(2)19(21(23)24)12-6-7-13-20(17-9-4-3-5-10-17)18-11-8-14-22-15-18/h3-5,8-11,13-15,19H,1,6-7,12H2,2H3,(H,23,24)/b20-13+
InChiKey: ZWXNYXIUPZQNRL-DEDYPNTBSA-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 A synthase 1 (platelet)	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cytochrome P450, putative	thromboxane A synthase 1 (platelet)	534 aa	498 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	growth factor receptor-bound protein	0.0033	0.0402	0.0402
Brugia malayi	SRC-1	0.0167	0.4885	0.4881
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0167	0.4885	0.4881
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.032	0.9994	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0167	0.4885	0.4881
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0321	1	1
Entamoeba histolytica	protein kinase, putative	0.0024	0.0094	0.0081
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Echinococcus granulosus	tyrosine protein kinase HCK	0.0134	0.3782	0.3776
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.032	0.9994	0.5
Echinococcus granulosus	tyrosine kinase	0.0151	0.4341	0.4336
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0167	0.4885	0.4881
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0321	1	0.5
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.032	0.9994	1
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0321	1	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Echinococcus multilocularis	expressed conserved protein	0.0118	0.324	0.3232
Echinococcus multilocularis	calcium dependent protein kinase	0.0314	0.9763	0.9769
Loa Loa (eye worm)	SRC-1	0.0167	0.4885	0.4881
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0038	0.0559	0.0559
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0024	0.0024
Brugia malayi	Variant SH3 domain containing protein	0.0033	0.0402	0.0389
Schistosoma mansoni	tyrosine kinase	0.0021	0.0014	0.0014
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0038	0.0559	0.0546
Echinococcus multilocularis	c src tyrosine kinase	0.0038	0.0559	0.0546
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0321	1	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Brugia malayi	Sex muscle abnormal protein 5	0.0033	0.0402	0.0389
Brugia malayi	protein-tyrosine kinase	0.0151	0.4341	0.4336
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0118	0.324	0.3232
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0146	0.4184	0.4178
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0033	0.0402	0.0389
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0134	0.3782	0.3776
Leishmania major	protein kinase, putative	0.032	0.9994	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0033	0.0402	0.0389
Mycobacterium ulcerans	hypothetical protein	0.0111	0.3002	0.5
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0321	1	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0024	0.0094	0.0081
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.032	0.9994	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0151	0.4341	0.4336
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0038	0.0559	0.0546
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Schistosoma mansoni	serine/threonine protein kinase	0.0118	0.324	0.3242
Echinococcus multilocularis	NCK adaptor protein	0.0033	0.0402	0.0389
Echinococcus granulosus	c src tyrosine kinase	0.0038	0.0559	0.0546
Schistosoma mansoni	serine/threonine protein kinase	0.032	0.9994	1
Onchocerca volvulus		0.0023	0.0081	1
Schistosoma mansoni	serine/threonine protein kinase	0.0118	0.324	0.3242
Entamoeba histolytica	protein kinase, putative	0.032	0.9994	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0033	0.0402	0.0402
Schistosoma mansoni	tyrosine kinase	0.0038	0.0559	0.0559
Entamoeba histolytica	protein kinase, putative	0.032	0.9994	1
Loa Loa (eye worm)	TK protein kinase	0.0151	0.4341	0.4336
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0402	0.0389
Schistosoma mansoni	protein kinase	0.032	0.9994	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0151	0.4341	0.4336
Loa Loa (eye worm)	hypothetical protein	0.032	0.9994	1
Echinococcus granulosus	NCK adaptor protein	0.0033	0.0402	0.0389
Brugia malayi	Variant SH3 domain containing protein	0.0033	0.0402	0.0389
Entamoeba histolytica	protein kinase, putative	0.0134	0.3782	0.3776
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0118	0.324	0.3232
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0167	0.4885	0.4881
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0321	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0151	0.4341	0.4336
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0321	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Schistosoma mansoni	protein kinase	0.032	0.9994	1
Trichomonas vaginalis	CAMK family protein kinase	0.032	0.9994	0.5
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0321	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0167	0.4885	0.4881
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0118	0.324	0.3232
Schistosoma mansoni	nck2/grb4	0.0033	0.0402	0.0402
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0038	0.0559	0.0546
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0321	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0167	0.4885	0.4881
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0167	0.4885	0.4881
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0118	0.324	0.3232
Schistosoma mansoni	tyrosine kinase	0.0021	0.0014	0.0014
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.032	0.9994	1
Brugia malayi	Cam kinase protein 1	0.032	0.9994	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0175	0.5123	0.5119
Echinococcus granulosus	calcium dependent protein kinase	0.0314	0.9763	0.9769
Schistosoma mansoni	tyrosine kinase	0.0167	0.4885	0.4889
Schistosoma mansoni	growth factor receptor-bound protein	0.0033	0.0402	0.0402
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0151	0.4341	0.4336
Schistosoma mansoni	protein kinase	0.032	0.9994	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0033	0.0402	0.0389
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0167	0.4885	0.4881
Schistosoma mansoni	tyrosine kinase	0.0038	0.0559	0.0559
Brugia malayi	Egg laying defective protein 4	0.0118	0.324	0.3232
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0167	0.4885	0.4881
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0167	0.4885	0.4881
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0321	1	0.5
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0033	0.0402	0.0389
Echinococcus granulosus	tyrosine protein kinase Blk	0.0151	0.4341	0.4336
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0321	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0167	0.4885	0.4881
Schistosoma mansoni	adapter molecule crk	0.0033	0.0402	0.0402
Brugia malayi	Tyrosine-protein kinase abl-1	0.0038	0.0559	0.0546
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0118	0.324	0.3232
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0146	0.4184	0.4178
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.032	0.9994	1
Loa Loa (eye worm)	TK protein kinase	0.0134	0.3782	0.3776
Echinococcus granulosus	cGMP dependent protein kinase	0.0118	0.324	0.3232
Schistosoma mansoni	tyrosine kinase	0.0167	0.4885	0.4889

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.000000028 M	Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes	ChEMBL.	4038746
IC50 (binding)	= 0.000000028 M	Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes	ChEMBL.	4038746

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

No external resources registered for this compound

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 163749