TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.174 | Formula: C16H11BrN2O3
H donors: 0 H acceptors: 3 LogP: 3.63 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cn1)c1occ(n1)C(=O)OCc1ccccc1
InChi: 1S/C16H11BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChiKey: PJHJTPYYPUCGLH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.009	0.009
Onchocerca volvulus		0.003	0.3128	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0024	0.236	0.5
Schistosoma mansoni	phosphoglucomutase	0.0024	0.236	0.236
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Brugia malayi	CXXC zinc finger family protein	0.003	0.3128	0.5396
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0385	0.1587
Leishmania major	ribonuclease H1, putative	0.0024	0.236	0.5
Trypanosoma brucei	RNA helicase, putative	0.0088	1	1
Brugia malayi	RNase H family protein	0.0024	0.236	0.3712
Treponema pallidum	ribonuclease H (rnhA)	0.0024	0.236	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.5231	0.5231
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.5231	1
Brugia malayi	RNase H family protein	0.0024	0.236	0.3712
Trichomonas vaginalis	ribonuclease H1, putative	0.0024	0.236	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0463	0.0463
Trichomonas vaginalis	helicase, putative	0.0007	0.0385	0.1587
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.5231	1
Schistosoma mansoni	phosphoglucomutase	0.0024	0.236	0.236
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Giardia lamblia	Ribonuclease H	0.0024	0.236	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Echinococcus multilocularis	ribonuclease H1	0.0024	0.236	0.3979
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.2596	0.0309
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.5231	0.5231
Schistosoma mansoni	phosphoglucomutase	0.0024	0.236	0.236
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0679	0.0453
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0024	0.236	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.5231	1
Schistosoma mansoni	cpg binding protein	0.003	0.3128	0.3128
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.5231	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.6301	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Trypanosoma cruzi	ribonuclease H1, putative	0.0024	0.236	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Echinococcus granulosus	cpg binding protein	0.0032	0.3331	0.6015
Echinococcus multilocularis	cpg binding protein	0.0032	0.3331	0.6015
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0026	0.2596	0.0309
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0679	0.0453
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.5231	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0385	0.1587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.7105	0.7105
Schistosoma mansoni	cpg binding protein	0.0032	0.3331	0.3331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.5231	0.5231
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.2596	0.0309
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.5231	1
Brugia malayi	RNase H family protein	0.0024	0.236	0.3712
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.2596	0.0309
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0385	0.1587
Trypanosoma brucei	unspecified product	0.0026	0.2596	0.0309
Echinococcus granulosus	ribonuclease H1	0.0024	0.236	0.3979
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.3128	0.5381
Schistosoma mansoni	cpg binding protein	0.0032	0.3331	0.3331
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0385	0.1587

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 1.84 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 in GAST medium after 1 week by microplate alamar blue assay	ChEMBL.	20116900
MIC (functional)	= 2.54 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 in GAS medium after 1 week by microplate alamar blue assay	ChEMBL.	20116900
MIC (functional)	= 25.1 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 incubated 10 days under anaerobic condition measured after 24 hrs recovery in air by luciferase based low oxygen recovery assay	ChEMBL.	20116900

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: CHEMBL1096360

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 1128263