TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.153 | Formula: C13H4BrD6F3O3
H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C1=Cc2c(OC1C(F)(F)F)cc(c(c2C([2H])([2H])[2H])Br)C([2H])([2H])[2H]
InChi: 1S/C13H10BrF3O3/c1-5-3-9-7(6(2)10(5)14)4-8(12(18)19)11(20-9)13(15,16)17/h3-4,11H,1-2H3,(H,18,19)/i1D3,2D3
InChiKey: ZAEJFCCEYBSYJM-WFGJKAKNSA-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 2 (prostaglandin G/H synthase and cyclooxygenase)	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
Onchocerca volvulus		0.0086	0.1134	1
Echinococcus granulosus	BC026374 protein S09 family	0.0086	0.1134	0.1134
Trypanosoma brucei	monoglyceride lipase, putative	0.0073	0.0874	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0086	0.1134	0.1134
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0086	0.1134	0.1134
Onchocerca volvulus		0.0086	0.1134	1
Brugia malayi	Carboxylesterase family protein	0.0506	1	1
Schistosoma mansoni	gliotactin	0.0086	0.1134	0.1134
Loa Loa (eye worm)	acetylcholinesterase 1	0.0506	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Onchocerca volvulus		0.0086	0.1134	1
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0079	0.0987	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0506	1	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.0107	0.1586	0.1586
Brugia malayi	Carboxylesterase family protein	0.0086	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Brugia malayi	amidase	0.0107	0.1586	0.1586
Echinococcus multilocularis	acetylcholinesterase	0.0506	1	1
Brugia malayi	Carboxylesterase family protein	0.0086	0.1134	0.1134
Echinococcus multilocularis	carboxylesterase 5A	0.0506	1	1
Loa Loa (eye worm)	hypothetical protein	0.0506	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0086	0.1134	0.0196
Trypanosoma cruzi	monoglyceride lipase, putative	0.0073	0.0874	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0086	0.1134	0.0341
Brugia malayi	Carboxylesterase family protein	0.0086	0.1134	0.1134
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0086	0.1134	1
Leishmania major	monoglyceride lipase, putative	0.0073	0.0874	0.5
Loa Loa (eye worm)	hypothetical protein	0.0506	1	1
Onchocerca volvulus		0.0086	0.1134	1
Schistosoma mansoni	amidase	0.0107	0.1586	0.1586
Brugia malayi	hypothetical protein	0.0086	0.1134	0.1134
Schistosoma mansoni	acetylcholinesterase	0.0086	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Loa Loa (eye worm)	carboxylesterase	0.0506	1	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0107	0.1586	0.1586
Loa Loa (eye worm)	carboxylesterase	0.0086	0.1134	0.1134
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0107	0.1586	0.1586
Plasmodium vivax	PST-A protein	0.0073	0.0874	0.5
Brugia malayi	Carboxylesterase family protein	0.0086	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Echinococcus multilocularis	acetylcholinesterase	0.0506	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0086	0.1134	0.1134
Loa Loa (eye worm)	carboxylesterase	0.0086	0.1134	0.1134
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0107	0.1586	0.1586
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0086	0.1134	0.1134
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0107	0.1586	0.1586
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0073	0.0874	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0086	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Plasmodium falciparum	lysophospholipase, putative	0.0073	0.0874	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1586	0.1586
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0086	0.1134	0.1134
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0073	0.0874	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0086	0.1134	0.1134
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0506	1	1
Onchocerca volvulus		0.0086	0.1134	1
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.0434	0.8475	1
Plasmodium falciparum	lysophospholipase, putative	0.0073	0.0874	0.5
Echinococcus multilocularis	neuroligin	0.0086	0.1134	0.1134
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0086	0.1134	0.1134
Plasmodium falciparum	lysophospholipase, putative	0.0073	0.0874	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0086	0.1134	0.1134
Echinococcus granulosus	acetylcholinesterase	0.0506	1	1
Echinococcus granulosus	acetylcholinesterase	0.0506	1	1
Echinococcus granulosus	neuroligin	0.0086	0.1134	0.1134
Echinococcus multilocularis	para nitrobenzyl esterase	0.0086	0.1134	0.1134
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0086	0.1134	0.0196
Trypanosoma brucei	monoglyceride lipase, putative	0.0073	0.0874	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134
Mycobacterium ulcerans	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD	0.0434	0.8475	1
Plasmodium falciparum	esterase, putative	0.0073	0.0874	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0086	0.1134	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0086	0.1134	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1134	0.1134

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.043 uM	Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay	ChEMBL.	25313331

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: CHEMBL3355603

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 943454