TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.42 | Formula: C24H31BrN2O
H donors: 1 H acceptors: 1 LogP: 4.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cc1)C1(O)CCN(CC1)C1CCN(CC1)CCc1ccccc1
InChi: 1S/C24H31BrN2O/c25-22-8-6-21(7-9-22)24(28)13-18-27(19-14-24)23-11-16-26(17-12-23)15-10-20-4-2-1-3-5-20/h1-9,23,28H,10-19H2
InChiKey: COYYISTXBUNJNG-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
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0065	0.1146	0.163
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0065	0.1146	0.163
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0065	0.1146	0.163
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.1452	0.1574
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0065	0.1146	0.1572
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0135	0.0175
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0065	0.1146	0.1133
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00646946	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0031	0.0014	0.0014
Schistosoma mansoni	chromobox protein	0.0074	0.1452	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0065	0.1146	0.163
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00646946	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.00646946	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0065	0.1146	0.163
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.048	0.0648
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0065	0.1146	0.7868
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0065	0.1146	0.163
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.048	0.0152
Loa Loa (eye worm)	heterochromatin protein 1	0.0074	0.1452	0.2072
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0065	0.1146	0.163
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00646946	0.5	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0038	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0135	0.0175
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.00646946	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0065	0.1146	0.163
Schistosoma mansoni	thyroid hormone receptor	0.0065	0.1146	0.7868
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.00646946	0.5	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0034	0.0135	0.0842
Onchocerca volvulus	Bile acid receptor homolog	0.00646946	0.5	0.5
Brugia malayi	Heterochromatin protein 1	0.0074	0.1452	0.2072
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0065	0.1146	0.1133
Onchocerca volvulus		0.0248	0.7212	1
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0613	0.4166
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00646946	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.00646946	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0065	0.1146	0.163
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0065	0.1146	0.1146
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.6215	0.8934
Schistosoma mansoni	retinoic acid receptor RXR	0.0065	0.1146	0.7868
Brugia malayi	steroid hormone receptor	0.0065	0.1146	0.163
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.00646946	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.00646946	0.5	0.5
Brugia malayi	hypothetical protein	0.0034	0.0135	0.0175
Brugia malayi	ecdysteroid receptor	0.0065	0.1146	0.163
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0065	0.1146	0.1146
Echinococcus granulosus	thyroid hormone receptor alpha	0.0031	0.0014	0.0014
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0065	0.1146	0.1133
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00646946	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Echinococcus granulosus	ecdysone induced protein 78C	0.0065	0.1146	0.1146
Onchocerca volvulus	Protein ultraspiracle homolog	0.00646946	0.5	0.5
Onchocerca volvulus		0.0049	0.0613	0.0832
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.00646946	0.5	0.5
Brugia malayi	chromobox protein homolog 3	0.0041	0.0376	0.0522
Echinococcus multilocularis	ecdysone induced protein 78C	0.0065	0.1146	0.1133
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0065	0.1146	0.1133
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0135	0.0175
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Onchocerca volvulus		0.0065	0.1146	0.1572
Brugia malayi	nuclear hormone receptor	0.00646946	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.00646946	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0034	0.0135	0.0175
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0014	0.0014
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.00646946	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0065	0.1146	0.7868
Schistosoma mansoni	nuclear hormone receptor	0.00646946	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.00646946	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.00646946	0.5	0.5
Brugia malayi	Pre-SET motif family protein	0.0218	0.6215	0.8934
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0065	0.1146	0.7868
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0167
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0065	0.1146	0.163
Echinococcus granulosus	FTZ F1 alpha	0.0065	0.1146	0.1146
Loa Loa (eye worm)	transcription factor SMAD2	0.024	0.6955	1
Echinococcus multilocularis	chromobox protein 1	0.0074	0.1452	0.144
Loa Loa (eye worm)	steroid hormone receptor	0.0065	0.1146	0.163
Brugia malayi	nuclear receptor NHR-88	0.0065	0.1146	0.163
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0065	0.1146	0.1133
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0065	0.1146	0.163
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0065	0.1146	0.163
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0065	0.1146	0.1146
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.00646946	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0065	0.1146	0.7868
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.00646946	0.5	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.7212	1
Schistosoma mansoni	thyroid hormone receptor	0.00646946	0.5	0.5
Brugia malayi	nuclear receptor RXR	0.0034	0.0135	0.0175
Onchocerca volvulus	Bile acid receptor homolog	0.0065	0.1146	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0376	0.0522
Echinococcus granulosus	ecdysone induced protein 78C	0.00646946	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0065	0.1146	0.163
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0135	0.0175
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0065	0.1146	0.163
Loa Loa (eye worm)	hypothetical protein	0.0033	0.008	0.0095
Onchocerca volvulus		0.0043	0.0439	0.059
Brugia malayi	hypothetical protein	0.0034	0.0135	0.0175
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.1452	0.1574
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.048	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0135	0.0175
Brugia malayi	Nuclear hormone receptor-like 1	0.0065	0.1146	0.163
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Onchocerca volvulus	Protein ultraspiracle homolog	0.0065	0.1146	0.1572
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0065	0.1146	0.163
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.00646946	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00646946	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00646946	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.00646946	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0065	0.1146	0.7868
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0167
Echinococcus multilocularis	thyroid hormone receptor alpha	0.00646946	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0065	0.1146	0.1146
Echinococcus granulosus	chromobox protein 1	0.0074	0.1452	0.1452
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.00646946	0.5	0.5
Plasmodium vivax	SET domain protein, putative	0.0031	0.0038	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0065	0.1146	0.7868
Schistosoma mansoni	steroid hormone receptor ad4bp	0.00646946	0.5	0.5
Brugia malayi	MH2 domain containing protein	0.024	0.6955	1
Echinococcus granulosus	chromobox protein 1	0.0074	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0065	0.1146	0.163
Brugia malayi	Pre-SET motif family protein	0.0031	0.0038	0.0035
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0038	0.0038
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0613	0.0863
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0065	0.1146	0.7868
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0043	0.0439	0.2953
Onchocerca volvulus		0.0033	0.008	0.0091
Schistosoma mansoni	retinoic acid receptor RXR	0.00646946	0.5	0.5
Echinococcus multilocularis	chromobox protein 1	0.0074	0.1452	0.144
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0065	0.1146	0.163
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0031	0.0014	0.0014
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0065	0.1146	0.1146
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0038	0.0035
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0065	0.1146	0.1133
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0065	0.1146	0.163
Loa Loa (eye worm)	MH2 domain-containing protein	0.024	0.6955	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0065	0.1146	0.163
Schistosoma mansoni	thyroid hormone receptor	0.00646946	0.5	0.5
Schistosoma mansoni	chromobox protein	0.0074	0.1452	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0065	0.1146	0.7868
Brugia malayi	photoreceptor-specific nuclear receptor	0.0065	0.1146	0.163
Echinococcus granulosus	nuclear receptor nhr 48	0.0031	0.0014	0.0014
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.00646946	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.00646946	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.00646946	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.00646946	0.5	0.5
Echinococcus multilocularis	tumor protein p63	0.0332	1	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0038	0.0024
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0065	0.1146	0.1146
Schistosoma mansoni	RAR-like nuclear receptor	0.0065	0.1146	0.7868
Brugia malayi	Nuclear hormone receptor-like 1	0.00646946	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00646946	0.5	0.5
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0034	0.0135	0.0121
Echinococcus multilocularis	FTZ F1 alpha	0.00646946	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0065	0.1146	0.7868
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.00646946	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.00646946	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0065	0.1146	0.1146
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0135	0.0175
Brugia malayi	Steroid receptor seven-up type 2	0.00646946	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.00646946	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00646946	0.5	0.5
Brugia malayi	ecdysteroid receptor	0.00646946	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0065	0.1146	0.7868
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0038	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.00646946	0.5	0.5
Brugia malayi	steroid hormone receptor	0.00646946	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00646946	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0065	0.1146	0.163
Echinococcus multilocularis	FTZ F1 alpha	0.0065	0.1146	0.1133
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0065	0.1146	0.1133
Loa Loa (eye worm)	hypothetical protein	0.00646946	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.00646946	0.5	0.5
Onchocerca volvulus		0.00646946	0.5	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0376	0.0503
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0031	0.0014	0.0014
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.00646946	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0034	0.0135	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Brugia malayi	Steroid receptor seven-up type 2	0.0065	0.1146	0.163
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0065	0.1146	0.163
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0135	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1146	0.163
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0034	0.0135	0.0135
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.00646946	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 4.77 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 4.77 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.1363 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.1363 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.527 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.527 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.04098	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL585589
Search by Novartis-GNF Malaria Box

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 609263