TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.281 | Formula: C13H10F5NO2S
H donors: 2 H acceptors: 2 LogP: 6.81 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccccc1Nc1cccc(c1)S(F)(F)(F)(F)F
InChi: 1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)
InChiKey: AOSAIHVVLGCXQM-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References
Homo sapiens	aldo-keto reductase family 1, member C3	Starlite/ChEMBL	References
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References
Homo sapiens	aldo-keto reductase family 1, member C1	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
Leishmania major	aldo-keto reductase-like protein	aldo-keto reductase family 1, member C1	323 aa	325 aa	35.1 %
Leishmania major	aldo-keto reductase-like protein	aldo-keto reductase family 1, member C3	323 aa	325 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus		0.0063	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.5	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus		0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus		0.0063	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0063	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.5	0.5
Schistosoma mansoni	peroxidasin	0.0063	0.5	0.5
Brugia malayi	Peroxidasin	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0063	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.0063	0.5	0.5
Echinococcus multilocularis	peroxidasin	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.5	0.5
Brugia malayi	Blistered cuticle protein 3	0.0063	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.5	0.5
Echinococcus granulosus	peroxidasin	0.0063	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Activation of rat bile acid-sensitive ion channel expressed in xenopus oocytes at 1 mM by two-electrode voltage clamp method	ChEMBL.	26372652
EC50 (binding)	= 1.4 mM	Binding affinity to rat bile acid-sensitive ion channel expressed in xenopus oocytes	ChEMBL.	26372652
IC50 (binding)	= 0.057 uM	Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate	ChEMBL.	26372652
IC50 (binding)	= 0.27 uM	Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate	ChEMBL.	26372652
IC50 (binding)	= 1.8 uM	Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay	ChEMBL.	26372652
IC50 (binding)	= 12 uM	Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay	ChEMBL.	26372652

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: CHEMBL3623735

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 1934333