TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 602.357 | Formula: C28H30Br2N2O3
H donors: 1 H acceptors: 3 LogP: 5.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: C=CC1C[N+]2(CCC1CC2[C@@H](c1ccnc2c1cc(OC)cc2)O)CC(=O)c1ccc(cc1)Br.[Br-]
InChi: 1S/C28H30BrN2O3.BrH/c1-3-18-16-31(17-27(32)19-4-6-21(29)7-5-19)13-11-20(18)14-26(31)28(33)23-10-12-30-25-9-8-22(34-2)15-24(23)25;/h3-10,12,15,18,20,26,28,33H,1,11,13-14,16-17H2,2H3;1H/q+1;/p-1/t18?,20?,26?,28-,31?;/m1./s1
InChiKey: BKQKWEKRDCLIGF-HXLYJAOGSA-M

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	0.0158	0.0465	0.0465
Echinococcus granulosus	lamin dm0	0.0029	0.0047	0.0047
Brugia malayi	MH1 domain containing protein	0.0017	0.0008	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0023	0.0023
Brugia malayi	steroid hormone receptor	0.0022	0.0023	0.0023
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0023	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0023	0.0023
Echinococcus multilocularis	microtubule associated protein 2	0.0748	0.2378	0.2378
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Brugia malayi	intermediate filament protein	0.0029	0.0047	0.0047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0023	0.0023
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0023	0.0023
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0008	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0023	0.0023
Loa Loa (eye worm)	Smad1	0.0017	0.0008	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0023	0.0023
Onchocerca volvulus		0.0022	0.0023	0.0023
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Brugia malayi	MH2 domain containing protein	0.0017	0.0008	0.0008
Echinococcus granulosus	muscleblind protein	0.0162	0.0477	0.0477
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0023	0.0023
Brugia malayi	Peroxidasin	0.3099	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0023	0.0023
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0008	0.0008
Echinococcus granulosus	smad	0.0017	0.0008	0.0008
Onchocerca volvulus	Peroxidase homolog	0.3099	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.3099	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.3099	1	1
Brugia malayi	MH2 domain containing protein	0.0255	0.078	0.078
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0023	0.0023
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0023	0.0023
Loa Loa (eye worm)	MH2 domain-containing protein	0.0255	0.078	0.078
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0045	0.0045
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0023	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0023	0.0023
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0023	0.0023
Schistosoma mansoni	lamin	0.0029	0.0047	0.0047
Loa Loa (eye worm)	transcription factor SMAD2	0.0255	0.078	0.078
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0023	0.0023
Brugia malayi	Animal haem peroxidase family protein	0.3099	1	1
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0047	0.0047
Echinococcus granulosus	lamin	0.0029	0.0047	0.0047
Schistosoma mansoni	peroxidasin	0.3099	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0023	0.0023
Echinococcus multilocularis	Smad4	0.0017	0.0008	0.0008
Brugia malayi	Animal haem peroxidase family protein	0.3099	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0023	0.0023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0023	0.0023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0023	0.0023
Brugia malayi	ecdysteroid receptor	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0477	0.0477
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0008	0.0008
Brugia malayi	hypothetical protein	0.0158	0.0465	0.0465
Onchocerca volvulus	Peroxidase homolog	0.3099	1	1
Onchocerca volvulus		0.3099	1	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0003	0.0003
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0023	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0003	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0023	0.0023
Loa Loa (eye worm)	animal heme peroxidase	0.3099	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0477	0.0477
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0008	0.0008
Echinococcus multilocularis	musashi	0.0029	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0023	0.0023
Brugia malayi	Muscleblind-like protein	0.0162	0.0477	0.0477
Schistosoma mansoni	Smad4	0.0017	0.0008	0.0008
Echinococcus granulosus	Smad4	0.0017	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Echinococcus granulosus	intermediate filament protein	0.0029	0.0047	0.0047
Brugia malayi	Animal haem peroxidase family protein	0.3099	1	1
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Echinococcus multilocularis	lamin	0.0029	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Onchocerca volvulus	Peroxidasin homolog	0.3099	1	1
Schistosoma mansoni	peroxidasin	0.3099	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0023	0.0023
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0023	0.0023
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0023	0.0023
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0023	0.0023
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0023	0.0023
Echinococcus multilocularis	muscleblind protein	0.0162	0.0477	0.0477
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0023	0.0023
Schistosoma mansoni	coup transcription factor	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0023	0.0023
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0023	0.0023
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0008	0.0008
Echinococcus multilocularis	peroxidasin	0.3099	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0023	0.0023
Brugia malayi	Animal haem peroxidase family protein	0.3099	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0047	0.0047
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0047	0.0047
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0023	0.0023
Brugia malayi	MH2 domain containing protein	0.0017	0.0008	0.0008
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0023	0.0023
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0023	0.0023
Onchocerca volvulus	Peroxidasin homolog	0.3099	1	1
Schistosoma mansoni	lamin	0.0029	0.0047	0.0047
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0022	0.0023	0.0023
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0008	0.0008
Onchocerca volvulus		0.0029	0.0047	0.0047
Onchocerca volvulus		0.0029	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0023	0.0023
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Echinococcus multilocularis	lamin dm0	0.0029	0.0047	0.0047
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Giardia lamblia	High cysteine protein	0.0015	0	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0748	0.2378	0.2378
Onchocerca volvulus		0.3099	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0023	0.0023
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0023	0.0023
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0023	0.0023
Schistosoma mansoni	smad	0.0017	0.0008	0.0008
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0047	0.0047
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0023	0.0023
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.3099	1	1
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Echinococcus granulosus	peroxidasin	0.3099	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0023	0.0023
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0008	0.0008
Echinococcus granulosus	microtubule associated protein 2	0.0748	0.2378	0.2378
Brugia malayi	Blistered cuticle protein 3	0.3099	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0023	0.0023
Brugia malayi	Animal haem peroxidase family protein	0.3099	1	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0008	0.0008
Brugia malayi	Smad1	0.0017	0.0008	0.0008
Toxoplasma gondii	EGF family domain-containing protein	0.0015	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0023	0.0023
Brugia malayi	nuclear hormone receptor	0.0022	0.0023	0.0023
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0023	0.0023
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0022	0.0023	0.0023
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0023	0.0023
Echinococcus multilocularis	muscleblind protein 1	0.0162	0.0477	0.0477
Onchocerca volvulus		0.0158	0.0465	0.0465
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0008	0.0008
Loa Loa (eye worm)	animal heme peroxidase	0.3099	1	1
Echinococcus multilocularis	smad	0.0017	0.0008	0.0008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0023	0.0023
Onchocerca volvulus	Protein ultraspiracle homolog	0.0022	0.0023	0.0023
Onchocerca volvulus		0.3099	1	1
Loa Loa (eye worm)	hypothetical protein	0.3099	1	1
Onchocerca volvulus	Dual oxidase homolog	0.3099	1	1
Brugia malayi	MH1 domain containing protein	0.0017	0.0008	0.0008
Onchocerca volvulus	Chorion peroxidase homolog	0.3099	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 0 %	Toxicity in human erythrocytes assessed as hemolytic activity at 500 ug/ml after 1 hr	ChEMBL.	17570664
Activity (ADMET)	= 0 %	Toxicity in human erythrocytes assessed as hemolytic activity at 250 ug/ml after 1 hr	ChEMBL.	17570664
Activity (ADMET)	= 7 %	Toxicity in human erythrocytes assessed as hemolytic activity at 1000 ug/ml after 1 hr	ChEMBL.	17570664
Activity (ADMET)	= 25 %	Toxicity in human erythrocytes assessed as hemolytic activity at 2000 ug/ml after 1 hr	ChEMBL.	17570664
IZ (functional)	= 22 mm	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0504 at 30 ug/ml by disk diffusion method	ChEMBL.	17570664
IZ (functional)	= 22 mm	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0515 by disk diffusion method	ChEMBL.	17570664
IZ (functional)	= 23 mm	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0430 by disk diffusion method	ChEMBL.	17570664
IZ (functional)	= 24 mm	Antibacterial activity against Staphylococcus aureus by disk diffusion method	ChEMBL.	17570664
MBC (functional)	= 6.25 ug ml-1	Antibacterial activity against methicillin-susceptible Staphylococcus aureus ATCC 25923 by broth microdilution method	ChEMBL.	17570664
MBC (functional)	= 6.25 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0430 by broth microdilution method	ChEMBL.	17570664
MBC (functional)	= 6.25 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0515 by broth microdilution method	ChEMBL.	17570664
MBC (functional)	= 6.25 ug ml-1	Antibacterial activity against Bacillus subtilis ATCC 6633 by broth microdilution method	ChEMBL.	17570664
MBC (functional)	= 6.25 ug ml-1	Antibacterial activity against Micrococcus luteus CMCC(B)28001 by broth microdilution method	ChEMBL.	17570664
MBC (functional)	= 12.5 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0504 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against methicillin-susceptible Staphylococcus aureus ATCC 25923 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0430 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0515 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Bacillus subtilis ATCC 6633 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus CMAH 0504 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against Micrococcus luteus CMCC(B)28001 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 by broth microdilution method	ChEMBL.	17570664
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 by broth microdilution method	ChEMBL.	17570664

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: CHEMBL393744

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 443208