TDR Targets

Basic information

Technical information

TDR Targets ID: 201268
Name: 11-[2-[(4-methoxyphenyl)sulfonylamino]ethylsu lfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2- carboxylic acid
MW: 485.573 | Formula: C24H23NO6S2
H donors: 2 H acceptors: 4 LogP: 3.77 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)NCCSC1c2cc(ccc2OCc2c1cccc2)C(=O)O
InChi: 1S/C24H23NO6S2/c1-30-18-7-9-19(10-8-18)33(28,29)25-12-13-32-23-20-5-3-2-4-17(20)15-31-22-11-6-16(24(26)27)14-21(22)23/h2-11,14,23,25H,12-13,15H2,1H3,(H,26,27)
InChiKey: HBZSPSAQZLOZBX-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-[(4-methoxyphenyl)sulfonylamino]ethylthio]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.2343	0.9282	0.9648
Brugia malayi	nuclear hormone receptor	0.2422	0.9621	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.2422	0.9621	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0904	0.3143	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0816	0.2764	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0904	0.3143	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0 nM	Inhibitory effect against thromboxane A2 synthase from bovine platelets; ND=no data	ChEMBL.	1388207
Inhibition (binding)	= 75 %	Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 75 %	Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM	ChEMBL.	1388207
Inhibition (binding)	= 75 %	Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration	ChEMBL.	1388207
Inhibition (binding)	= 75 %	Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM	ChEMBL.	1388207
Inhibition (binding)	= 83 %	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)	= 83 %	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)	= 83 %	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)	= 83 %	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)	= 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)	= 17 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)	= 17 nM	Binding affinity at TXA2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets	ChEMBL.	1388207
Ki (binding)	= 17 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)	= 17 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: CHEMBL324583
PubChem: 10458078

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 201268