TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.983 | Formula: C13H16Br3NO3
H donors: 1 H acceptors: 2 LogP: 4.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)[C@H]([N+](C)(C)C)CCOc1c(Br)cc(cc1Br)Br
InChi: 1S/C13H16Br3NO3/c1-17(2,3)11(13(18)19)4-5-20-12-9(15)6-8(14)7-10(12)16/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1
InChiKey: PKQKGGKFHVXXND-LLVKDONJSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References

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
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0006	0.0489	0.0489
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.7262	0.7262
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.7262	0.7262
Echinococcus multilocularis	c src tyrosine kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.7262	0.7262
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.7262	0.7262
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0006	0.0489	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase shark	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase shark	0.0006	0.0489	0.0489
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Echinococcus granulosus	c src tyrosine kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0006	0.0489	0.0489
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.7262	0.7262
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0489	0.0489
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Brugia malayi	SH2 domain containing protein	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	1	1
Schistosoma mansoni	nck2/grb4	0.0009	0.7262	0.7262
Echinococcus granulosus	tyrosine kinase	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0006	0.0489	0.0489
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	1	1
Schistosoma mansoni	adapter molecule crk	0.0009	0.7262	0.7262
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	1	1
Loa Loa (eye worm)	SRC-1	0.001	1	1
Echinococcus granulosus	NCK adaptor protein	0.0009	0.7262	0.7262
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	1	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0489	0.0489
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Onchocerca volvulus		0.0006	0.0489	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Onchocerca volvulus		0.0006	0.0489	1
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0247	0.0247
Brugia malayi	SH2 domain containing protein	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0006	0.0489	0.0489
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.7262	0.7262
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.7262	0.7262
Onchocerca volvulus		0.0006	0.0489	1
Schistosoma mansoni	tyrosine kinase	0.0006	0.0489	0.0489
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0006	0.0489	0.0489
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.7262	0.7262
Echinococcus granulosus	tyrosine kinase	0.0006	0.0489	0.0489
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0489	0.0489
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.7262	0.7262
Brugia malayi	hypothetical protein	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine protein kinase Blk	0.0006	0.0489	0.0489
Brugia malayi	protein-tyrosine kinase	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.7262	0.7262
Onchocerca volvulus		0.0006	0.0489	1
Echinococcus multilocularis	tyrosine kinase	0.0006	0.0489	0.0489
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.7262	0.7262
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Onchocerca volvulus		0.0006	0.0489	1
Loa Loa (eye worm)	TK protein kinase	0.0006	0.0489	0.0489
Brugia malayi	SRC-1	0.001	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0006	0.0489	0.0489
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0006	0.0489	0.0489
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.7262	0.7262
Onchocerca volvulus		0.0006	0.0489	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0006	0.0489	0.0489
Schistosoma mansoni	tyrosine kinase	0.0006	0.0489	0.0489
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0489	0.0489
Schistosoma mansoni	tyrosine kinase	0.001	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antimicrobial activity against Candida albicans by microplate reader analysis	ChEMBL.	23131412
IC50 (binding)	= 2.35 ug ml-1	Inhibition of LCK	ChEMBL.	23131412
IC50 (binding)	> 50 ug ml-1	Inhibition of PLK1	ChEMBL.	23131412
IC50 (binding)	> 50 ug ml-1	Inhibition of CDK2	ChEMBL.	23131412

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: CHEMBL2204065

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 1689746