TDR Targets

Basic information

Technical information

TDR Targets ID: 60352
Name: 11-[2-(pyridin-3-ylsulfonylamino)ethylsulfany l]-6,11-dihydrobenzo[c][1]benzoxepine-2-carbo xylic acid
MW: 456.535 | Formula: C22H20N2O5S2
H donors: 2 H acceptors: 5 LogP: 2.73 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2
InChi: 1S/C22H20N2O5S2/c25-22(26)15-7-8-20-19(12-15)21(18-6-2-1-4-16(18)14-29-20)30-11-10-24-31(27,28)17-5-3-9-23-13-17/h1-9,12-13,21,24H,10-11,14H2,(H,25,26)
InChiKey: WRJNCTCXXBJSPT-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

11-[2-(3-pyridylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
11-[2-(3-pyridylsulfonylamino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Thromboxane-A synthase	Starlite/ChEMBL	References
Homo sapiens	thromboxane A synthase 1 (platelet)	Starlite/ChEMBL	References
Homo sapiens	thromboxane A2 receptor	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	533 aa	450 aa	20.9 %
Leishmania major	cytochrome p450-like protein	Thromboxane-A synthase	533 aa	468 aa	22.0 %
Trypanosoma brucei	cytochrome P450, putative	thromboxane A synthase 1 (platelet)	534 aa	498 aa	21.5 %
Trypanosoma brucei gambiense	cytochrome P450, putative	Thromboxane-A synthase	533 aa	450 aa	20.9 %
Candida albicans	cytochrome P450 56	Thromboxane-A synthase	533 aa	507 aa	22.9 %
Onchocerca volvulus		Thromboxane-A synthase	533 aa	507 aa	21.7 %
Leishmania infantum	cytochrome p450-like protein	Thromboxane-A synthase	533 aa	473 aa	22.2 %
Trypanosoma cruzi	cytochrome P450, putative	Thromboxane-A synthase	533 aa	448 aa	20.5 %
Dictyostelium discoideum	cytochrome P450 family protein	Thromboxane-A synthase	533 aa	530 aa	22.6 %
Leishmania donovani	cytochrome p450-like protein	Thromboxane-A synthase	533 aa	473 aa	22.2 %
Dictyostelium discoideum	cytochrome P450 family protein	Thromboxane-A synthase	533 aa	456 aa	22.4 %
Dictyostelium discoideum	cytochrome P450 family protein	Thromboxane-A synthase	533 aa	544 aa	19.9 %
Leishmania mexicana	cytochrome p450-like protein	Thromboxane-A synthase	533 aa	469 aa	22.0 %
Trypanosoma cruzi	cytochrome P450, putative	Thromboxane-A synthase	533 aa	450 aa	20.7 %
Trypanosoma congolense	cytochrome P450, putative	Thromboxane-A synthase	533 aa	453 aa	20.3 %
Loa Loa (eye worm)	cytochrome P450 family protein	Thromboxane-A synthase	533 aa	480 aa	20.8 %
Leishmania braziliensis	cytochrome p450-like protein	Thromboxane-A synthase	533 aa	477 aa	20.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0304	0.0244	1
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0218	0	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0304	0.0244	1
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.3722	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.3722	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0218	0	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0304	0.0244	0.0244
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0304	0.0244	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0218	0	0.5
Onchocerca volvulus	Putative nachr subunit	0.0304	0.0244	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1463	0.3551	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0304	0.0244	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0304	0.0244	0.0244
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1463	0.3551	0.5
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1463	0.3551	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0304	0.0244	1
Leishmania major	malonyl-coa decarboxylase-like protein	0.1463	0.3551	0.5
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0304	0.0244	1
Schistosoma mansoni	nAChR subunit	0.0218	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0304	0.0244	0.0244

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1400 nM	Activity against TXA2 synthase in bovine platelet microsome	ChEMBL.	8496929
IC50 (binding)	= 1400 nM	Inhibitory effect of the compound against thromboxane A2 synthase binding to bovine platelets	ChEMBL.	1388207
IC50 (binding)	= 1400 nM	Compound was tested for its inhibitory activity against TXA2 synthase obtained from bovine platelet microsomes	ChEMBL.	1388207
IC50 (binding)	= 1400 nM	Activity against TXA2 synthase in bovine platelet microsome	ChEMBL.	8496929
IC50 (binding)	= 1400 nM	Inhibitory effect of the compound against thromboxane A2 synthase binding to bovine platelets	ChEMBL.	1388207
IC50 (binding)	= 1400 nM	Compound was tested for its inhibitory activity against TXA2 synthase obtained from bovine platelet microsomes	ChEMBL.	1388207
Inhibition (binding)	= 67 %	Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 0.1 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 67 %	Binding affinity for thromboxane A2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets at 0.1 uM	ChEMBL.	1388207
Inhibition (binding)	= 67 %	Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 0.1 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 67 %	Binding affinity for thromboxane A2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets at 0.1 uM	ChEMBL.	1388207
Inhibition (binding)	= 85 %	Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 85 %	Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM	ChEMBL.	1388207
Inhibition (binding)	= 85 %	Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 85 %	Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM	ChEMBL.	1388207
Inhibition (binding)	= 93 %	Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 1 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 93 %	Binding affinity for thromboxane A2 receptor by measuring ability to displace [3H]-U-46,619 from guinea pig platelets at 1 uM	ChEMBL.	1388207
Inhibition (binding)	= 93 %	Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 1 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 93 %	Binding affinity for thromboxane A2 receptor by measuring ability to displace [3H]-U-46,619 from guinea pig platelets at 1 uM	ChEMBL.	1388207
Ki (binding)	= 47 nM	Tested for specific binding of radioligand [3H]-U-46,619 to thromboxane A2/prostaglandin H2 receptor in guinea pig washed platelets	ChEMBL.	8496929
Ki (binding)	= 47 nM	Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]-U-46,619 as radioligand	ChEMBL.	1388207
Ki (binding)	= 47 nM	Binding affinity at TXA2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets	ChEMBL.	1388207
Ki (binding)	= 47 nM	Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]-U-46,619 as radioligand	ChEMBL.	1388207
Ki (binding)	= 47 nM	Binding affinity at TXA2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets	ChEMBL.	1388207

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: CHEMBL296720
PubChem: 10095579

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 60352