TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 300.148 | Formula: C12H14BrNO3
H donors: 0 H acceptors: 1 LogP: 2.4 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(/[N+](=C/c1cc2OCOc2cc1Br)/[O-])(C)C
InChi: 1S/C12H14BrNO3/c1-12(2,3)14(15)6-8-4-10-11(5-9(8)13)17-7-16-10/h4-6H,7H2,1-3H3/b14-6-
InChiKey: DUIGQYQJKLVBCJ-NSIKDUERSA-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

No curated genes were found associated with this compound

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)	nuclear hormone receptor family member nhr-40	0.0128	0.0532	1
Trichomonas vaginalis	chromobox protein, putative	0.0057	0.0129	1
Brugia malayi	Nuclear hormone receptor E75	0.006	0.0148	0.0465
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0128	0.0532	0.0425
Schistosoma mansoni	thyroid hormone receptor	0.0128	0.0532	0.0409
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.006	0.0148	0.002
Brugia malayi	nuclear receptor NHR-88	0.0128	0.0532	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0067	0.0189	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0189	0.1486
Echinococcus granulosus	Nuclear hormone receptor HR96	0.006	0.0148	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Schistosoma mansoni	nuclear hormone receptor	0.0128	0.0532	0.0409
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	conserved hypotetical protein	0.006	0.0148	0.0465
Brugia malayi	Nuclear hormone receptor-like 1	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0128	0.0532	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.006	0.0148	0.0465
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0067	0.0189	0.0061
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0128	0.0532	0.0409
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0067	0.0189	0.0063
Echinococcus multilocularis	ecdysone induced protein 78C	0.0128	0.0532	0.0425
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0148	0.0019
Brugia malayi	ecdysone receptor	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.006	0.0148	0.002
Brugia malayi	hypothetical protein	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.006	0.0148	0.0019
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	tailless protein	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0128	0.0532	0.0409
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Echinococcus multilocularis	FTZ F1 alpha	0.0128	0.0532	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0128	0.0532	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0128	0.0532	0.0409
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0128	0.0532	1
Brugia malayi	nuclear receptor RXR	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0189	0.1486
Loa Loa (eye worm)	steroid hormone receptor	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	nuclear hormone receptor family member nhr-6	0.006	0.0148	0.0465
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0067	0.0189	0.1486
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0128	0.0532	0.0425
Onchocerca volvulus		0.006	0.0148	0.2774
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0128	0.0532	0.0409
Trichomonas vaginalis	chromobox protein, putative	0.0057	0.0129	1
Schistosoma mansoni	nuclear receptor nhr-48	0.006	0.0148	0.0019
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0128	0.0532	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.006	0.0148	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0128	0.0532	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0128	0.0532	0.0409
Echinococcus granulosus	FTZ F1 alpha	0.0128	0.0532	0.0409
Brugia malayi	nuclear hormone receptor	0.006	0.0148	0.0465
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0128	0.0532	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0189	0.1486
Brugia malayi	steroid hormone receptor	0.0128	0.0532	1
Schistosoma mansoni	microtubule-associated protein tau	0.0564	0.302	0.2929
Schistosoma mansoni	thyroid hormone receptor	0.0128	0.0532	0.0409
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0128	0.0532	1
Brugia malayi	ecdysteroid receptor	0.0128	0.0532	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0128	0.0532	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0128	0.0532	0.0409
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0128	0.0532	0.0409
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.006	0.0148	0.2774
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0128	0.0532	1
Brugia malayi	Steroid receptor seven-up type 2	0.0128	0.0532	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0128	0.0532	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0128	0.0532	0.0409
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0128	0.0532	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0128	0.0532	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0128	0.0532	0.0425
Loa Loa (eye worm)	nuclear hormone receptor	0.006	0.0148	0.0465
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.006	0.0148	0.0019
Echinococcus multilocularis	nuclear receptor nhr 48	0.006	0.0148	0.002
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0148	0.002
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.1722	0.9615	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0128	0.0532	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.006	0.0148	0.2774
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0189	0.1486
Schistosoma mansoni	zinc finger protein	0.006	0.0148	0.0019
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0128	0.0532	0.0409
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0148	0.0019
Echinococcus granulosus	nuclear receptor nhr 48	0.006	0.0148	0.0019
Brugia malayi	nuclear receptor NHR-88	0.006	0.0148	0.0465
Echinococcus multilocularis	microtubule associated protein 2	0.0564	0.302	0.3047
Brugia malayi	nuclear hormone receptor	0.0128	0.0532	1
Onchocerca volvulus		0.006	0.0148	0.2774
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	nuclear hormone receptor family member odr-7	0.006	0.0148	0.0465
Schistosoma mansoni	retinoic acid receptor RXR	0.1789	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0128	0.0532	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.006	0.0148	0.0019
Brugia malayi	orphan nuclear receptor NR2E1	0.006	0.0148	0.0465
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0128	0.0532	0.0409
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0128	0.0532	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0189	0.1486
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0128	0.0532	0.0409
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0128	0.0532	0.0409
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0128	0.0532	0.0425
Brugia malayi	nuclear receptor RXR	0.0067	0.0189	0.1486
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0128	0.0532	0.0409
Onchocerca volvulus	Protein ultraspiracle homolog	0.0128	0.0532	1
Brugia malayi	hypothetical protein	0.0067	0.0189	0.1486
Onchocerca volvulus		0.0128	0.0532	1
Brugia malayi	nuclear receptor NHR-67	0.006	0.0148	0.0465
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.006	0.0148	0.0465
Echinococcus granulosus	microtubule associated protein 2	0.0564	0.302	0.2929
Schistosoma mansoni	nuclear receptor	0.006	0.0148	0.0019
Loa Loa (eye worm)	DR-78	0.006	0.0148	0.0465
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0128	0.0532	1
Brugia malayi	Nuclear hormone receptor E75	0.006	0.0148	0.0465
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0067	0.0189	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0128	0.0532	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0128	0.0532	1
Brugia malayi	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	Nuclear hormone receptor-like 1	0.0067	0.0189	0.1486
Brugia malayi	hypothetical protein	0.0067	0.0189	0.1486
Schistosoma mansoni	nuclear receptor	0.006	0.0148	0.0019
Loa Loa (eye worm)	hypothetical protein	0.006	0.0148	0.0465
Brugia malayi	Nuclear hormone receptor-like 1	0.0067	0.0189	0.1486
Onchocerca volvulus	Bile acid receptor homolog	0.0128	0.0532	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0128	0.0532	0.0409
Schistosoma mansoni	coup transcription factor	0.0128	0.0532	0.0409
Schistosoma mansoni	RAR-like nuclear receptor	0.0128	0.0532	0.0409
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0128	0.0532	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.006	0.0148	0.002
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0128	0.0532	1
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0148	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0532	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.006	0.0148	0.0019
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0128	0.0532	0.0425
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0128	0.0532	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 109 cm2	Protective effect against ischemia/reperfusion-induced microvascular damages in golden hamster assessed as number of leakage site per cm^2 at 3 mg/kg, po after 15 mins by cheek pouch assay	ChEMBL.	17379527
Activity (functional)	= 118 cm2	Protective effect against ischemia/reperfusion-induced microvascular damages in golden hamster assessed as number of leakage site per cm^2 at 3 mg/kg, po after 10 mins by cheek pouch assay	ChEMBL.	17379527
LogP	= 1.69	Partition coefficient, log P of the compound	ChEMBL.	17379527

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: CHEMBL241401

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 451770