TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.194 | Formula: C15H14BrN3O3
H donors: 3 H acceptors: 2 LogP: 2.87 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=N/NC(=O)Nc2ccc(cc2)Br)ccc1O
InChi: 1S/C15H14BrN3O3/c1-22-14-8-10(2-7-13(14)20)9-17-19-15(21)18-12-5-3-11(16)4-6-12/h2-9,20H,1H3,(H2,18,19,21)/b17-9+
InChiKey: XECARCWAOALYRL-RQZCQDPDSA-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
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0085	0.0085
Onchocerca volvulus		0.0042	0.0911	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0911	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1477	0.1477
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0217	0.7088	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0911	0.0911
Trichomonas vaginalis	glucosylceramidase, putative	0.0207	0.6741	0.6415
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1477	0.1477
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0911	0.0943
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0217	0.7088	0.6796
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.1797	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0207	0.6741	0.6415
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.4321	0.4321
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0911	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0467	0.0467
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0911	0.6154
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Loa Loa (eye worm)	hypothetical protein	0.003	0.0487	0.0487
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.1797	1
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0911	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0038	0.0793	0.8572
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0084	0.0084
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0911	0.0911
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0911	0.0943
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0085	0.0013
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0018	0.0085	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0487	0.0487
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0175	0.5596	0.5596
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0267	0.8846	1
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0085	0.0013
Echinococcus granulosus	intermediate filament protein	0.003	0.0487	0.4872
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0217	0.7088	0.6796
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0085	0.0013
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0217	0.7088	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0911	0.4827
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.015	0.473	0.5302
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.1797	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0038	0.0793	0.8572
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Echinococcus granulosus	single minded 2	0.0042	0.0911	1
Echinococcus multilocularis	transfer RNA-Lys	0.0042	0.0911	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.1797	0.0974
Trichomonas vaginalis	glucosylceramidase, putative	0.03	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0911	1
Brugia malayi	hypoxia-induced factor 1	0.0175	0.5596	0.5596
Brugia malayi	beta-lactamase	0.0042	0.0911	0.0911
Onchocerca volvulus		0.0217	0.7088	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0911	0.0943
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1477	0.1477
Onchocerca volvulus	Glucosylceramidase homolog	0.0197	0.6368	0.891
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0217	0.7088	0.7088
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0217	0.7088	0.6796
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Schistosoma mansoni	single-minded	0.0056	0.1428	1
Schistosoma mansoni	hypothetical protein	0.004	0.0832	0.5568
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0085	0.0013
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0085	0.0085
Leishmania major	hypothetical protein, conserved	0.0042	0.0911	0.4827
Schistosoma mansoni	intermediate filament proteins	0.003	0.0487	0.2998
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0217	0.7088	0.6796
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0084	0.0084
Leishmania major	hypothetical protein, conserved	0.0067	0.1797	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0832	0.0832
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0487	0.0487
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0085	0.0008
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0085	0.0013
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0217	0.7088	0.7088
Echinococcus multilocularis	lamin dm0	0.003	0.0487	0.4872
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0084	0.0084
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.4321	0.4321
Brugia malayi	intermediate filament protein	0.003	0.0487	0.0487
Brugia malayi	bHLH-PAS transcription factor	0.0042	0.0911	0.0911
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0911	0.0943
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0911	0.0943
Schistosoma mansoni	lamin	0.003	0.0487	0.2998
Toxoplasma gondii	ABC1 family protein	0.0042	0.0911	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0911	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0189	0.6113	0.6113
Schistosoma mansoni	lamin	0.003	0.0487	0.2998
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0038	0.0793	0.8579
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0085	0.0085
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0832	0.0832
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0217	0.7088	0.6796
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Brugia malayi	beta-lactamase family protein	0.0042	0.0911	0.0911
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0911	0.0943
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0217	0.7088	0.6796
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0911	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0911	0.0911
Onchocerca volvulus		0.0042	0.0911	0.0643
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0911	0.4827
Schistosoma mansoni	aryl hydrocarbon receptor	0.0056	0.1428	1
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0487	0.0487
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0217	0.7088	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.6368	0.6004
Echinococcus multilocularis	lamin	0.003	0.0487	0.4872
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0911	0.6154
Brugia malayi	MH2 domain containing protein	0.0139	0.4321	0.4321
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0085	0.0013
Onchocerca volvulus		0.0042	0.0911	0.0643
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0911	0.5
Echinococcus granulosus	lamin dm0	0.003	0.0487	0.4872
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.1797	0.0974
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0911	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0911	0.4827
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0911	0.0911
Echinococcus multilocularis	musashi	0.003	0.0487	0.4872
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0038	0.0793	0.8579
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.03	1	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0217	0.7088	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.0793	0.5279
Brugia malayi	PAS domain containing protein	0.0056	0.1428	0.1428
Echinococcus granulosus	lamin	0.003	0.0487	0.4872
Brugia malayi	hypothetical protein	0.0189	0.6113	0.6113
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0911	0.0943
Onchocerca volvulus		0.0042	0.0911	0.0643
Brugia malayi	beta-lactamase family protein	0.0042	0.0911	0.0911
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1477	0.1477

Activities

Activity type	Activity value	Assay description	Source	Reference
MED (functional)	= 300 mg kg-1	Antiepileptic activity in Mus musculus (mouse) assessed as minimum dose required to protect half or more number of animals against maximal electroshock-induced seizures after 0.5 hr	ChEMBL.	No reference

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: CHEMBL2282346

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1808302