TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.435 | Formula: C20H19NO2S
H donors: 1 H acceptors: 3 LogP: 5.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCC/C=C(\c1cc2c(s1)cccc2)/c1cccnc1
InChi: 1S/C20H19NO2S/c22-20(23)11-3-1-2-9-17(16-8-6-12-21-14-16)19-13-15-7-4-5-10-18(15)24-19/h4-10,12-14H,1-3,11H2,(H,22,23)/b17-9-
InChiKey: CMHQXOFOKHAHJS-MFOYZWKCSA-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
Onchocerca volvulus		0.015	0.1012	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0011	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0011	0.0107
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0011	0.0094
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0011	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0011	0.0107
Loa Loa (eye worm)	hypothetical protein	0.015	0.1012	1
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0011	0.0107
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0011	0.0094
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0019	0.0074	0.5
Brugia malayi	ecdysteroid receptor	0.001	0.0011	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0011	0.0107
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0019	0.0074	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0011	0.0107
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.0834	0.8241
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1404	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0011	0.0107
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0011	0.0094
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0011	0.0094
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.0834	0.8241
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0011	0.0094
Giardia lamblia	Myb 1-like protein	0.0019	0.0075	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0298	0.261
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1404	1	0.5
Brugia malayi	nuclear hormone receptor	0.001	0.0011	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0011	0.0107
Schistosoma mansoni	hypothetical protein	0.0168	0.1142	1
Trichomonas vaginalis	MYB, putative	0.0019	0.0075	1
Schistosoma mansoni	hypothetical protein	0.0168	0.1142	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0011	0.0107
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0298	0.261
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0011	0.0107
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0011	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0011	0.0094
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0011	0.0094
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0011	0.0094
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0011	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0011	0.0107
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0011	0.0094
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0019	0.0075	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0011	0.0094
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0011	0.0094
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0011	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0011	0.0107
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0019	0.0074	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0298	0.261
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0011	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0011	0.0094
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0011	0.0094
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0011	0.0107
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0011	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0011	0.0107
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0011	0.0094
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0011	0.0094
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0011	0.0094
Echinococcus granulosus	geminin	0.0168	0.1142	1
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0019	0.0074	0.5
Echinococcus multilocularis	geminin	0.0168	0.1142	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0011	0.0094
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0298	0.261
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0011	0.0094
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0011	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0011	0.0107
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0298	0.2946
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1404	1	1
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA	0.1009	0.7164	0.5
Brugia malayi	nuclear receptor NHR-88	0.001	0.0011	0.0107
Brugia malayi	steroid hormone receptor	0.001	0.0011	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0011	0.0107
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0396	0.2775	1
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0011	0.0094
Schistosoma mansoni	coup transcription factor	0.001	0.0011	0.0094
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0011	0.0094
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0298	0.261
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0011	0.0094
Brugia malayi	MH2 domain containing protein	0.0125	0.0834	0.8241
Brugia malayi	hypothetical protein	0.015	0.1012	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0011	0.0094
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0011	0.0107
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0011	0.0107
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0298	0.261
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0019	0.0075	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0011	0.0107
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0011	0.0107
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0298	0.261
Mycobacterium leprae	PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA	0.1009	0.7164	1
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0019	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0011	0.0094
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0011	0.0107
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0011	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0011	0.0107
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0011	0.0094
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0298	0.2946
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0011	0.0107

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0000013 M	Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes	ChEMBL.	4038746
IC50 (binding)	= 0.0000013 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 164494