TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.221 | Formula: C16H15BrN4
H donors: 2 H acceptors: 0 LogP: 3.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)N/N=C(\c1ccccc1)/C=C/c1ccccc1Br
InChi: 1S/C16H15BrN4/c17-14-9-5-4-6-12(14)10-11-15(20-21-16(18)19)13-7-2-1-3-8-13/h1-11H,(H4,18,19,21)/b11-10+,20-15-
InChiKey: WBBQCROJKHGEGO-MWGNTOPISA-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
Trypanosoma cruzi	DNA polymerase eta, putative	0.0049	0.2553	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0102	0.5959	0.5959
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.074	0.3117
Trichomonas vaginalis	heat shock protein, putative	0.0036	0.168	1
Echinococcus granulosus	heat shock protein 90	0.0029	0.1209	0.1209
Echinococcus granulosus	heat shock protein 90	0.0036	0.168	0.168
Leishmania major	DNA polymerase kappa, putative	0.0021	0.074	0.1901
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.074	0.074
Onchocerca volvulus	Huntingtin homolog	0.0135	0.8087	0.8407
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.074	0.1242
Trypanosoma cruzi	heat shock protein 85, putative	0.0036	0.168	0.6099
Trichomonas vaginalis	heat shock protein, putative	0.0022	0.0785	0.345
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0102	0.5959	0.5959
Trichomonas vaginalis	heat shock protein, putative	0.0029	0.1209	0.655
Brugia malayi	hypothetical protein	0.0135	0.8087	0.8087
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Schistosoma mansoni	heat shock protein	0.0036	0.168	0.2819
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Loa Loa (eye worm)	hypothetical protein	0.0159	0.962	0.962
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0102	0.5959	0.5959
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.074	0.1901
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0036	0.168	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0035	0.1606	0.5769
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.074	0.3117
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1632	0.2738
Brugia malayi	MH2 domain containing protein	0.0116	0.6884	0.6884
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.074	0.1901
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Loa Loa (eye worm)	endoplasmin	0.0036	0.168	0.168
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.074	0.0695
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0035	0.1606	0.9458
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Giardia lamblia	DINP protein human, muc B family	0.0021	0.074	0.0359
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.5959	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.074	0.1904
Echinococcus granulosus	endoplasmin	0.0029	0.1209	0.1209
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.074	0.0695
Schistosoma mansoni	heat shock protein	0.0015	0.0314	0.0527
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0029	0.1209	0.1209
Trypanosoma brucei	heat shock protein 90, putative	0.0036	0.168	0.61
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0705	0.1745
Brugia malayi	Endoplasmin precursor	0.0036	0.168	0.168
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0705	0.2861
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0029	0.1209	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1632	0.9647
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Plasmodium vivax	endoplasmin, putative	0.0036	0.168	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.074	0.074
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Entamoeba histolytica	heat shock protein 90, putative	0.0036	0.168	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0705	0.2861
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Trypanosoma cruzi	heat shock protein 90, putative	0.0021	0.0732	0.1865
Trypanosoma cruzi	heat shock protein 85, putative	0.0036	0.168	0.6099
Trichomonas vaginalis	heat shock protein, putative	0.0029	0.1209	0.655
Entamoeba histolytica	hypothetical protein	0.0035	0.1632	0.9647
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Schistosoma mansoni	heat shock protein	0.0036	0.168	0.2819
Trypanosoma brucei	Heat shock protein 83, putative	0.0036	0.168	0.61
Trypanosoma cruzi	heat shock protein 85, putative	0.0036	0.168	0.6099
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1632	0.1632
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Echinococcus multilocularis	heat shock protein 90	0.0036	0.168	0.168
Echinococcus granulosus	muscleblind protein	0.0165	1	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.8087	0.8087
Schistosoma mansoni	hypothetical protein	0.0035	0.1632	0.2738
Entamoeba histolytica	heat shock protein 90, putative	0.0036	0.168	1
Onchocerca volvulus	Bile acid receptor homolog	0.0159	0.962	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1632	0.9647
Echinococcus multilocularis	dna polymerase eta	0.0049	0.2553	0.2553
Schistosoma mansoni	ap endonuclease	0.0021	0.0705	0.1183
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Schistosoma mansoni	ap endonuclease	0.0021	0.0705	0.1183
Trypanosoma brucei	unspecified product	0.0021	0.074	0.1904
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Plasmodium vivax	heat shock protein 86, putative	0.0036	0.168	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.074	0.1901
Loa Loa (eye worm)	hypothetical protein	0.0135	0.8087	0.8087
Leishmania major	DNA polymerase eta, putative	0.0049	0.2553	1
Echinococcus multilocularis	muscleblind protein	0.0165	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0102	0.5959	0.5959
Schistosoma mansoni	endoplasmin	0.0036	0.168	0.2819
Trypanosoma cruzi	heat shock protein 90, putative	0.0029	0.1209	0.3995
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2553	0.2553
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0705	0.0705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0705	0.0705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0705	0.2861
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Echinococcus multilocularis	heat shock protein	0.0036	0.168	0.168
Brugia malayi	Hsp90 protein	0.0015	0.0314	0.0314
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.074	0.1901
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0015	0.0314	0.0314
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.6884	0.6884
Brugia malayi	heat shock protein 90	0.0036	0.168	0.168
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.074	0.3117
Toxoplasma gondii	exonuclease III APE	0.0021	0.0705	0.2861
Loa Loa (eye worm)	heat shock protein 75	0.0015	0.0314	0.0314
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Echinococcus multilocularis	muscleblind protein 1	0.0165	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.074	0.0695
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.074	0.074
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Entamoeba histolytica	hypothetical protein	0.0035	0.1632	0.9647
Mycobacterium ulcerans	heat shock protein 90	0.0029	0.1209	1
Plasmodium falciparum	heat shock protein 90	0.0036	0.168	1
Echinococcus multilocularis	endoplasmin	0.0029	0.1209	0.1209
Echinococcus granulosus	dna polymerase kappa	0.0021	0.074	0.074
Onchocerca volvulus	Huntingtin homolog	0.0135	0.8087	0.8407
Schistosoma mansoni	DNA polymerase eta	0.0049	0.2553	0.4285
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.074	0.1242
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0102	0.5959	0.5959
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0102	0.5959	0.5959
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Trypanosoma cruzi	heat shock protein 90, putative	0.0036	0.168	0.6099
Brugia malayi	ecdysteroid receptor	0.0159	0.962	0.962
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Trypanosoma brucei	heat shock protein, putative	0.0036	0.168	0.61
Echinococcus granulosus	heat shock protein	0.0036	0.168	0.168
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.6884	0.6884
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0705	0.1745
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0705	0.2861
Trypanosoma cruzi	heat shock protein 85, putative	0.0029	0.1209	0.3995
Leishmania major	DNA polymerase eta, putative	0.0035	0.1606	0.5769
Brugia malayi	hypothetical protein	0.0035	0.1632	0.1632
Echinococcus granulosus	dna polymerase eta	0.0049	0.2553	0.2553
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0705	0.0705
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0705	0.2861
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.5959	1
Giardia lamblia	Grp94/Hsp90	0.0029	0.1209	0.5167
Trichomonas vaginalis	endoplasmin, putative	0.0022	0.0785	0.345
Toxoplasma gondii	heat shock protein 90, putative	0.0036	0.168	1
Trypanosoma brucei	heat shock protein 84, putative	0.0015	0.0314	0.0003
Trypanosoma brucei	DNA polymerase eta, putative	0.0049	0.2553	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.074	0.0695
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.074	0.1901
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.074	0.1904
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0029	0.1209	1
Treponema pallidum	heat shock protein 90	0.0029	0.1209	1
Loa Loa (eye worm)	heat shock protein 90	0.0036	0.168	0.168
Plasmodium falciparum	endoplasmin, putative	0.0022	0.0785	0.345
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.074	0.1904
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.5959	1
Toxoplasma gondii	heat shock protein HSP90	0.0036	0.168	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0705	0.0705
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0029	0.1209	0.5
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0015	0.0314	0.0314
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0029	0.1209	0.5167
Brugia malayi	ImpB/MucB/SamB family protein	0.0049	0.2553	0.2553
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1632	0.1632
Trypanosoma cruzi	Heat shock protein 83, putative	0.0036	0.168	0.6099
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0015	0.0314	0.0326
Schistosoma mansoni	endoplasmin	0.0036	0.168	0.2819
Echinococcus multilocularis	heat shock protein 90	0.0029	0.1209	0.1209
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0705	0.1745
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0029	0.1209	0.3995
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.074	0.074
Trichomonas vaginalis	heat shock protein, putative	0.0029	0.1209	0.655
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Leishmania major	heat shock protein 83-1	0.0036	0.168	0.6099
Trypanosoma brucei	heat shock protein 90, putative	0.0036	0.168	0.61
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.074	0.1904
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0705	0.1747
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.074	0.074

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.2 uM	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	21036623

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21036623

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: CHEMBL1289086

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 1261760