TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.417 | Formula: C31H23BrO3
H donors: 1 H acceptors: 2 LogP: 7.64 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: Brc1ccc(cc1)c1ccc(cc1)C1Cc2ccccc2C(C1)c1c(=O)oc2c(c1O)cccc2
InChi: 1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
InChiKey: VEUZZDOCACZPRY-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

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
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0198	0.0424	0.0609
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0486	0.0486
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0198	0.0424	0.0385
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.042	0.1003	0.1003
Brugia malayi	hypothetical protein	0.0222	0.0486	0.0486
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0041	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0056	0.0056
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0198	0.0424	0.0673
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.042	0.1003	0.1003
Schistosoma mansoni	nuclear receptor nhr-48	0.0198	0.0424	0.0687
Echinococcus granulosus	FTZ F1 alpha	0.042	0.1003	0.1558
Echinococcus granulosus	nuclear receptor nhr 48	0.0198	0.0424	0.0609
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0222	0.0486	0.0711
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.042	0.1003	0.1003
Echinococcus granulosus	ecdysone induced protein 78C	0.042	0.1003	0.1558
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0001	0.0001
Schistosoma mansoni	hypothetical protein	0.0127	0.0239	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor-like 1	0.0222	0.0486	0.0486
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0198	0.0424	0.0673
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.042	0.1003	0.1558
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.042	0.1003	0.1003
Onchocerca volvulus		0.0198	0.0424	0.0385
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0222	0.0486	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0486	0.0486
Brugia malayi	steroid hormone receptor	0.042	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.042	0.1003	0.1627
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.042	0.1003	0.1003
Schistosoma mansoni	retinoic acid receptor RXR	0.2396	0.616	1
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0486	0.0486
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.042	0.1003	0.1003
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0198	0.0424	0.0385
Schistosoma mansoni	thyroid hormone receptor	0.0547	0.1335	0.2166
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.0239	0.0306
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0066	0.5
Schistosoma mansoni	nuclear receptor	0.0198	0.0424	0.0687
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.042	0.1003	0.1003
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0198	0.0424	0.0609
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.042	0.1003	0.1003
Echinococcus multilocularis	ecdysone induced protein 78C	0.042	0.1003	0.1721
Schistosoma mansoni	lipoxygenase	0.0056	0.0052	0.0082
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.042	0.1003	0.1003
Brugia malayi	Nuclear hormone receptor E75	0.0198	0.0424	0.0424
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0066	0.0024
Brugia malayi	nuclear hormone receptor	0.042	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0198	0.0424	0.0609
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0066	0.0026
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.042	0.1003	0.1627
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0222	0.0486	0.0787
Schistosoma mansoni	nuclear hormone receptor	0.0198	0.0424	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0562	0.0562
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.042	0.1003	0.1558
Brugia malayi	photoreceptor-specific nuclear receptor	0.042	0.1003	0.1003
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.042	0.1003	0.1003
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.042	0.1003	0.1627
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0547	0.1335	0.2321
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.042	0.1003	0.1003
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.042	0.1003	0.1721
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0486	0.0486
Schistosoma mansoni	hypothetical protein	0.018	0.0376	0.0609
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0066	0.0106
Onchocerca volvulus	Bile acid receptor homolog	0.3867	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.042	0.1003	0.1721
Echinococcus multilocularis	nuclear receptor nhr 48	0.0198	0.0424	0.0673
Brugia malayi	Steroid receptor seven-up type 2	0.042	0.1003	0.1003
Echinococcus granulosus	thyroid hormone receptor alpha	0.0198	0.0424	0.0609
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.042	0.1003	0.1003
Onchocerca volvulus		0.042	0.1003	0.0967
Echinococcus multilocularis	geminin	0.018	0.0376	0.0587
Brugia malayi	nuclear receptor RXR	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0222	0.0486	0.0486
Schistosoma mansoni	RAR-like nuclear receptor	0.042	0.1003	0.1627
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0045	0.0045
Schistosoma mansoni	nuclear hormone receptor	0.042	0.1003	0.1627
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0198	0.0424	0.0424
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0198	0.0424	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	steroid hormone receptor	0.042	0.1003	0.1003
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0066	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.042	0.1003	0.1558
Brugia malayi	conserved hypotetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0198	0.0424	0.0424
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.042	0.1003	0.1003
Loa Loa (eye worm)	nuclear hormone receptor	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor E75	0.0198	0.0424	0.0424
Brugia malayi	nuclear receptor NHR-88	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.042	0.1003	0.1558
Loa Loa (eye worm)	hypothetical protein	0.3867	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0198	0.0424	0.0687
Schistosoma mansoni	nuclear receptor	0.0198	0.0424	0.0687
Onchocerca volvulus		0.0198	0.0424	0.0385
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.042	0.1003	0.1003
Onchocerca volvulus	Protein ultraspiracle homolog	0.042	0.1003	0.0967
Brugia malayi	nuclear receptor RXR	0.0222	0.0486	0.0486
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0001	0.0001
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0198	0.0424	0.0424
Brugia malayi	nuclear hormone receptor	0.0198	0.0424	0.0424
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0041	0.0041
Schistosoma mansoni	hypothetical protein	0.018	0.0376	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor-like 1	0.042	0.1003	0.1003
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.042	0.1003	0.1721
Echinococcus granulosus	survival motor neuron protein 1	0.0251	0.0562	0.0836
Brugia malayi	ecdysone receptor	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	nuclear hormone receptor family member odr-7	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor-like 1	0.0222	0.0486	0.0486
Schistosoma mansoni	coup transcription factor	0.042	0.1003	0.1627
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.2174	0.558	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.042	0.1003	0.1721
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Brugia malayi	hypothetical protein	0.0198	0.0424	0.0424
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0066	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.042	0.1003	0.1627
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.042	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.042	0.1003	0.1003
Schistosoma mansoni	zinc finger protein	0.0198	0.0424	0.0687
Brugia malayi	hypothetical protein	0.0198	0.0424	0.0424
Schistosoma mansoni	nuclear hormone receptor	0.0198	0.0424	0.0687
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0198	0.0424	0.0687
Brugia malayi	tailless protein	0.0198	0.0424	0.0424
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.042	0.1003	0.1721
Brugia malayi	hypothetical protein	0.0222	0.0486	0.0486
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.042	0.1003	0.0967
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0222	0.0486	0.0785
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0056	0.0056
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.042	0.1003	0.1627
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0045	0.0045
Trypanosoma brucei	cytochrome P450, putative	0.0036	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.042	0.1003	0.1558
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.042	0.1003	0.1721
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0066	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0045	0.0045
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.042	0.1003	0.1003
Schistosoma mansoni	hypothetical protein	0.0051	0.0041	0.0064
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.2396	0.616	1
Brugia malayi	nuclear receptor NHR-67	0.0198	0.0424	0.0424
Loa Loa (eye worm)	DR-78	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.042	0.1003	0.1003
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0066	0.5
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Brugia malayi	hypothetical protein	0.0251	0.0562	0.0562
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.042	0.1003	0.1558
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.042	0.1003	0.1003
Schistosoma mansoni	steroid hormone receptor ad4bp	0.042	0.1003	0.1627
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0066	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.042	0.1003	0.1627
Echinococcus multilocularis	survival motor neuron protein 1	0.0251	0.0562	0.0923
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0486	0.0486
Schistosoma mansoni	thyroid hormone receptor	0.0547	0.1335	0.2166
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0198	0.0424	0.0609
Echinococcus multilocularis	FTZ F1 alpha	0.042	0.1003	0.1721
Brugia malayi	nuclear receptor NHR-88	0.042	0.1003	0.1003
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.0239	0.0338
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.042	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0424	0.0424
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0198	0.0424	0.0673
Loa Loa (eye worm)	hypothetical protein	0.042	0.1003	0.1003
Echinococcus granulosus	geminin	0.018	0.0376	0.0531
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0066	0.0106

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.15 uM	Inhibition of rat microsomal VKER	ChEMBL.	17275317

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: CHEMBL233451

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 439324