TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.139 | Formula: C14H10BrNO2
H donors: 0 H acceptors: 1 LogP: 4.18 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(o1)c1noc(c1c1ccccc1)C
InChi: 1S/C14H10BrNO2/c1-9-13(10-5-3-2-4-6-10)14(16-18-9)11-7-8-12(15)17-11/h2-8H,1H3
InChiKey: JHMGVWICIJTVHP-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

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	0.0022	0.5074	0.5074
Loa Loa (eye worm)	animal heme peroxidase	0.0032	1	1
Schistosoma mansoni	coup transcription factor	0.0022	0.5074	0.5074
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.5074	0.5074
Onchocerca volvulus	Peroxidasin homolog	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	nuclear hormone receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Schistosoma mansoni	peroxidasin	0.0032	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.5074	0.5074
Loa Loa (eye worm)	blistered cuticle protein 3	0.0032	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.5074	0.5074
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.5074	0.5074
Loa Loa (eye worm)	animal heme peroxidase	0.0032	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.5074	0.5074
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.5074	0.5074
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.5074	0.5074
Echinococcus granulosus	peroxidasin	0.0032	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.5074	0.5074
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.5074	0.5074
Brugia malayi	steroid hormone receptor	0.0022	0.5074	0.5074
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.5074	0.5074
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.5074	0.5074
Onchocerca volvulus	Peroxidase homolog	0.0032	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0032	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.5074	0.5074
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Onchocerca volvulus		0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.5074	0.5074
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.5074	0.5074
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.5074	0.5074
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.5074	0.5074
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.5074	0.5074
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.5074	0.5074
Brugia malayi	nuclear receptor NHR-88	0.0022	0.5074	0.5074
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.5074	0.5074
Brugia malayi	Animal haem peroxidase family protein	0.0032	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.5074	0.5074
Brugia malayi	ecdysteroid receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.5074	0.5074
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.5074	0.5074
Onchocerca volvulus	Peroxidasin homolog	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.5074	0.5074
Schistosoma mansoni	peroxidasin	0.0032	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.5074	0.5074
Onchocerca volvulus		0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.5074	0.5074
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.5074	0.5074
Brugia malayi	Animal haem peroxidase family protein	0.0032	1	1
Brugia malayi	Blistered cuticle protein 3	0.0032	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.5074	0.5074
Loa Loa (eye worm)	animal heme peroxidase	0.0032	1	1
Onchocerca volvulus		0.0032	1	1
Brugia malayi	Peroxidasin	0.0032	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.5074	0.5074
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.5074	0.5074
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.5074	0.5074
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.5074	0.5074
Loa Loa (eye worm)	animal heme peroxidase	0.0032	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.5074	0.5074
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.5074	0.5074
Brugia malayi	Animal haem peroxidase family protein	0.0032	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.5074	0.5074
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0032	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0032	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.5074	0.5074
Onchocerca volvulus	Dual oxidase homolog	0.0032	1	1
Onchocerca volvulus	Peroxidase homolog	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.5074	0.5074
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.5074	0.5074
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.5074	0.5074
Echinococcus multilocularis	peroxidasin	0.0032	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 96.1 %	Binding affinity to human serum albumin by HPLC analysis relative to control	ChEMBL.	23651359
IC50 (binding)	= 0.33 uM	Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay	ChEMBL.	23651359
IC50 (binding)	= 3.4 uM	Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis	ChEMBL.	23651359
IC50 (binding)	= 7.6 uM	Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis	ChEMBL.	23651359
IC50 (binding)	= 34 uM	Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay	ChEMBL.	23651359
Inhibition (binding)	= 70 %	Inhibition of COX-1 in human MDA-MB-231 cells assessed as inhibition of arachidonic acid-induced PGE2 formation at 100 uM incubated for 30 mins prior to arachidonic acid challenge measured after 30 mins by radioimmunoassay relative to vehicle-treated control	ChEMBL.	23651359
Inhibition (binding)	= 78 %	Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced platelet aggregation at 10 uM incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis relative to vehicle-treated control	ChEMBL.	23651359
Inhibition (binding)	>= 90 %	Inhibition of COX-1 in human THP1 cells assessed as inhibition of arachidonic acid-induced TXB2 formation at 100 uM incubated for 30 mins prior to arachidonic acid challenge measured after 30 mins by radioimmunoassay relative to vehicle-treated control	ChEMBL.	23651359
Inhibition (binding)	= 96.33 %	Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 10 uM incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis relative to vehicle-treated control	ChEMBL.	23651359

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: CHEMBL2380876

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 1765181