TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.28 | Formula: C20H19BrN2O4
H donors: 2 H acceptors: 1 LogP: 4.67 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C(=O)/C=C\Nc2ccc3c(c2)cc[nH]3)c(c(c1OC)OC)Br
InChi: 1S/C20H19BrN2O4/c1-25-17-11-14(18(21)20(27-3)19(17)26-2)16(24)7-9-22-13-4-5-15-12(10-13)6-8-23-15/h4-11,22-23H,1-3H3/b9-7-
InChiKey: UOWXWERSRFNSMQ-CLFYSBASSA-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)	hypothetical protein	0.0039	0.0225	0.0454
Brugia malayi	TAR-binding protein	0.0064	0.0592	0.1191
Brugia malayi	MH2 domain containing protein	0.0355	0.4969	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0039	0.0225	0.0225
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0039	0.0225	0.0225
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0177	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0177	0.5
Schistosoma mansoni	coup transcription factor	0.0039	0.0225	0.0225
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0177	0.0177
Schistosoma mansoni	RAR-like nuclear receptor	0.0039	0.0225	0.0225
Brugia malayi	photoreceptor-specific nuclear receptor	0.0039	0.0225	0.0454
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0177	0.0357
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0592	0.0592
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0039	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Entamoeba histolytica	hypothetical protein	0.0036	0.0177	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0138	0.0277
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.0279	0.0279
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0039	0.0225	0.0225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0039	0.0225	0.0454
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0279	0.0279
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0039	0.0225	0.0225
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0177	0.0177
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0177	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0177	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0039	0.0225	0.0225
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0039	0.0225	0.0454
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0039	0.0225	0.0225
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0592	0.1191
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0177	0.0177
Schistosoma mansoni	thyroid hormone receptor	0.0527	0.756	0.756
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0592	0.1191
Brugia malayi	beta-lactamase family protein	0.0036	0.0177	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0039	0.0225	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0177	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0039	0.0225	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0177	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0355	0.4969	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0592	0.0592
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0043	0.0279	0.0279
Onchocerca volvulus	Bile acid receptor homolog	0.0039	0.0225	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0039	0.0225	0.0454
Echinococcus multilocularis	FTZ F1 alpha	0.0039	0.0225	0.0225
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0527	0.756	0.756
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0177	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0177	0.0177
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0177	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.069	1	1
Brugia malayi	beta-lactamase	0.0036	0.0177	0.0357
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0039	0.0225	0.0454
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0039	0.0225	0.0225
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0039	0.0225	0.0454
Brugia malayi	beta-lactamase family protein	0.0036	0.0177	0.0357
Schistosoma mansoni	hypothetical protein	0.0036	0.0177	0.0177
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0592	0.0592
Brugia malayi	RNA binding protein	0.0064	0.0592	0.1191
Brugia malayi	steroid hormone receptor	0.0039	0.0225	0.0454
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0177	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0039	0.0225	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0039	0.0225	0.0454
Schistosoma mansoni	microtubule-associated protein tau	0.069	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0592	0.1191
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0369	0.0743
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.3091	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0177	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0039	0.0225	0.0454
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0177	0.0177
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0039	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0039	0.0225	0.0454
Echinococcus granulosus	ecdysone induced protein 78C	0.0039	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Toxoplasma gondii	ABC1 family protein	0.0036	0.0177	0.5
Onchocerca volvulus		0.0039	0.0225	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0039	0.0225	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0039	0.0225	0.0454
Entamoeba histolytica	hypothetical protein	0.0036	0.0177	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0177	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0355	0.4969	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0043	0.0279	0.0561
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0279	0.0279
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0039	0.0225	0.0454
Trichomonas vaginalis	esterase, putative	0.0036	0.0177	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0592	0.0592
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0043	0.0279	0.0561
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0039	0.0225	0.0225
Schistosoma mansoni	hypothetical protein	0.0488	0.6971	0.6971
Schistosoma mansoni	hypothetical protein	0.0033	0.0138	0.0138
Schistosoma mansoni	thyroid hormone receptor	0.0527	0.756	0.756
Schistosoma mansoni	nuclear hormone receptor	0.0039	0.0225	0.0225
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0039	0.0225	0.0454
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0592	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0039	0.0225	0.0225
Brugia malayi	hypothetical protein	0.0036	0.0177	0.0356
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0177	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0039	0.0225	0.0225
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0039	0.0225	0.0225
Loa Loa (eye worm)	steroid hormone receptor	0.0039	0.0225	0.0454
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0039	0.0225	0.0225
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0592	0.0592
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0039	0.0225	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0039	0.0225	0.0454
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0039	0.0225	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0138	0.0277
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0039	0.0225	0.0225
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0177	0.0357
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0369	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0039	0.0225	0.0454
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0039	0.0225	0.0225
Mycobacterium ulcerans	lipase LipD	0.0036	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Entamoeba histolytica	hypothetical protein	0.0036	0.0177	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0039	0.0225	0.0225
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0039	0.0225	0.0225
Echinococcus granulosus	FTZ F1 alpha	0.0039	0.0225	0.0225
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0177	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Brugia malayi	Steroid receptor seven-up type 2	0.0039	0.0225	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0225	0.0454
Leishmania major	hypothetical protein, conserved	0.0036	0.0177	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0039	0.0225	0.0454
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0177	0.0357
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0488	0.6971	0.6971
Brugia malayi	nuclear hormone receptor	0.0039	0.0225	0.0454
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0039	0.0225	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0369	0.0743
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0039	0.0225	0.0454
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0177	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0488	0.6971	0.6971
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0039	0.0225	0.0225
Echinococcus multilocularis	ecdysone induced protein 78C	0.0039	0.0225	0.0225
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0043	0.0279	0.0279
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0369	0.0743
Onchocerca volvulus	Protein ultraspiracle homolog	0.0039	0.0225	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0177	0.5
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0592	0.1191
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0357
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0043	0.0279	0.0279
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0177	0.0177
Brugia malayi	nuclear receptor NHR-88	0.0039	0.0225	0.0454
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0039	0.0225	0.0225
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0039	0.0225	0.0225
Brugia malayi	ecdysteroid receptor	0.0039	0.0225	0.0454
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0592	0.0592

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.15 uM	Cytotoxicity against androgen receptor-deficient human DU145 cells after 96 hrs by trypan blue exclusion assay	ChEMBL.	22587519

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22587519

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: CHEMBL2087833

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1674365