TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.431 | Formula: C28H28BrNO3
H donors: 0 H acceptors: 0 LogP: 5.77 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)OCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)Br
InChi: 1S/C28H28BrNO3/c1-31-24-12-13-25-27(18-24)33-19-26(20-4-8-22(29)9-5-20)28(25)21-6-10-23(11-7-21)32-17-16-30-14-2-3-15-30/h4-13,18H,2-3,14-17,19H2,1H3
InChiKey: MYHHBTKUCJOXKI-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
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0036	0.0222
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0187	0.1634
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0187	0.1672
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0187	0.1727
Echinococcus multilocularis	lamin	0.0027	0.0053	0.0475
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0036	0.0222
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0036	0.0267
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0308	0.1083	1
Brugia malayi	nuclear hormone receptor	0.0022	0.0036	0.0267
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0012	0.0095
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0109	0.0355	0.3269
Echinococcus granulosus	mitogen activated protein kinase 3	0.0308	0.1083	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0308	0.1083	1
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.004	0.01	0.0927
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.0561
Schistosoma mansoni	retinoic acid receptor RXR	0.0121	0.0399	0.3609
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0012	0.0045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0036	0.0267
Plasmodium falciparum	basic transcription factor 3b, putative	0.0035	0.0083	0.7982
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0036	0.0314
Plasmodium falciparum	cysteine--tRNA ligase	0.004	0.01	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0187	0.1634
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0187	0.1713
Echinococcus granulosus	transcription factor btf3	0.0035	0.0083	0.0747
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0023	0.1253
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0036	0.0222
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.004	0.01	0.0825
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.2737	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0079	0.0671
Schistosoma mansoni	transcription factor btf3	0.0035	0.0083	0.0659
Schistosoma mansoni	lamin	0.0027	0.0053	0.0385
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0023	0.0103
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0036	0.0267
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0036	0.0314
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0053	0.0491
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0036	0.033
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0036	0.0267
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0012	0.0095
Brugia malayi	steroid hormone receptor	0.0022	0.0036	0.0267
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0053	0.0491
Echinococcus multilocularis	transcription factor btf3	0.0035	0.0083	0.0747
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.004	0.01	0.0825
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0036	0.0222
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0012	0.0095
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0308	0.1083	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0036	0.0222
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0036	0.0267
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0036	0.0314
Brugia malayi	MAP kinase sur-1	0.0308	0.1083	1
Onchocerca volvulus		0.0027	0.0053	0.2688
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Plasmodium vivax	cysteine--tRNA ligase, putative	0.004	0.01	1
Trichomonas vaginalis	CMGC family protein kinase	0.0308	0.1083	1
Giardia lamblia	Kinase, CMGC MAPK	0.0308	0.1083	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.01	0.0927
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0187	0.1634
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0036	0.0314
Loa Loa (eye worm)	hypothetical protein	0.005	0.0137	0.1268
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0012	0.0094
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.004	0.01	0.0077
Schistosoma mansoni	ap endonuclease	0.0019	0.0023	0.0104
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0012	0.0001
Brugia malayi	beta-NAC-like protein	0.0035	0.0083	0.0702
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0036	0.0222
Chlamydia trachomatis	cysteine--tRNA ligase	0.004	0.01	0.5
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.004	0.01	0.0825
Wolbachia endosymbiont of Brugia malayi	cysteinyl-tRNA synthetase	0.004	0.01	1
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.2737	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0012	0.0095
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0012	0.0045
Echinococcus multilocularis	musashi	0.0027	0.0053	0.0475
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0036	0.0314
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0036	0.0267
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0137	0.1211
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0308	0.1083	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0035	0.0083	0.0658
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0121	0.0399	0.3669
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0137	0.1268
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0012	0.0094
Entamoeba histolytica	hypothetical protein	0.0035	0.0083	0.7694
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0036	0.033
Echinococcus multilocularis	geminin	0.017	0.0578	0.5323
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0308	0.1083	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Echinococcus granulosus	cysteinyl tRNA synthetase	0.004	0.01	0.0912
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0023	0.0197
Onchocerca volvulus		0.004	0.01	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0241	0.084	0.7755
Echinococcus granulosus	intermediate filament protein	0.0027	0.0053	0.0475
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0036	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0036	0.0314
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0036	0.0314
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0036	0.033
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0023	0.1253
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0036	0.0314
Entamoeba histolytica	transcription factor BTF3, putative	0.0035	0.0083	0.7694
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0036	0.0267
Trichomonas vaginalis	CMGC family protein kinase	0.0308	0.1083	1
Schistosoma mansoni	hypothetical protein	0.017	0.0578	0.5279
Echinococcus multilocularis	lamin dm0	0.0027	0.0053	0.0475
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0012	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0308	0.1083	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0187	0.1727
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.004	0.01	0.0867
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.0561
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0187	0.1634
Schistosoma mansoni	ap endonuclease	0.0019	0.0023	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Trypanosoma brucei	protein kinase, putative	0.0308	0.1083	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0023	0.0103
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0036	0.033
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0036	0.0267
Schistosoma mansoni	coup transcription factor	0.0022	0.0036	0.0222
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0036	0.0222
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.004	0.01	0.0826
Schistosoma mansoni	serine/threonine protein kinase	0.0308	0.1083	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0036	0.033
Trichomonas vaginalis	CMGC family protein kinase	0.0308	0.1083	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0036	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0051	0.0474
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0023	0.0149
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0308	0.1083	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0023	0.0197
Leishmania major	basic transcription factor 3a, putative	0.0035	0.0083	0.0658
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0036	0.0314
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.0083	0.0658
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0036	0.0267
Giardia lamblia	Cysteinyl-tRNA synthetase	0.004	0.01	0.0729
Brugia malayi	ecdysteroid receptor	0.0022	0.0036	0.0267
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.004	0.01	0.0825
Toxoplasma gondii	exonuclease III APE	0.0019	0.0023	0.0103
Echinococcus granulosus	leucyl tRNA synthetase	0.004	0.01	0.0912
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0036	0.0222
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0187	0.1713
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0012	0.011
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0308	0.1083	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0036	0.0314
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.004	0.01	0.0912
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0036	0.033
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0036	0.0314
Echinococcus granulosus	geminin	0.017	0.0578	0.5323
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.004	0.01	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0012	0.0111
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0023	0.0011
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0036	0.0314
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0187	0.1727
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0036	0.0267
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0036	0.033
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0036	0.0267
Loa Loa (eye worm)	ICD-1 protein	0.0035	0.0083	0.0762
Brugia malayi	follicle stimulating hormone receptor	0.0241	0.084	0.774
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0012	0.011
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0012	0.0094
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0308	0.1083	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0137	0.1211
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0036	0.0267
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.004	0.01	0.0729
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0036	0.0222
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0036	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0002	0.0017
Brugia malayi	TAR-binding protein	0.0064	0.0187	0.1672
Echinococcus multilocularis	mitogen activated protein kinase	0.0308	0.1083	1
Plasmodium falciparum	cysteine--tRNA ligase	0.004	0.01	1
Brugia malayi	RNA binding protein	0.0064	0.0187	0.1672
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.0561
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0012	0.0046
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0012	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0036	0.0267
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0012	0.0046
Echinococcus granulosus	GPCR family 2	0.0016	0.0012	0.0094
Echinococcus granulosus	mitogen activated protein kinase	0.0308	0.1083	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0053	0.0428
Toxoplasma gondii	NAC domain-containing protein	0.0035	0.0083	0.0658
Trichomonas vaginalis	CMGC family protein kinase	0.0308	0.1083	1
Leishmania major	cysteinyl-tRNA synthetase, putative	0.004	0.01	0.0825
Echinococcus granulosus	lamin dm0	0.0027	0.0053	0.0475
Schistosoma mansoni	hypothetical protein	0.0034	0.0079	0.0629
Schistosoma mansoni	hypothetical protein	0.017	0.0578	0.5279
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0053	0.0491
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0036	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.0083	0.0658
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0023	0.0103
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0036	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0036	0.0222
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0012	0.0094
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0308	0.1083	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0036	0.033
Onchocerca volvulus		0.0027	0.0053	0.2688
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0079	0.0732
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0036	0.0267
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0036	0.0267
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0053	0.0385
Brugia malayi	intermediate filament protein	0.0027	0.0053	0.0428
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0036	0.033
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0036	0.0267
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0036	0.0314
Schistosoma mansoni	lamin	0.0027	0.0053	0.0385
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0023	0.0103
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0012	0.0095
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.004	0.01	0.0826
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0023	0.0214
Treponema pallidum	cysteinyl-tRNA synthetase	0.004	0.01	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0007	0.0065
Echinococcus granulosus	lamin	0.0027	0.0053	0.0475
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0187	0.1634
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0036	0.0314
Plasmodium vivax	basic transcription factor 3b, putative	0.0035	0.0083	0.7982

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	< 1	Relative binding affinity(RBA) against Estrogen receptor using MCF-7 cells	ChEMBL.	1573630
RBA (functional)	= 169	Relative binding affinity(RBA) against AEBS(Antiestrogen binding site) using EL-4 cells	ChEMBL.	1573630

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

No external resources registered for this compound

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 33685