TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.199 | Formula: C17H11BrN4O
H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1Br)Nc1nc2ccccc2n2c1cnc2
InChi: 1S/C17H11BrN4O/c18-12-6-2-1-5-11(12)17(23)21-16-15-9-19-10-22(15)14-8-4-3-7-13(14)20-16/h1-10H,(H,20,21,23)
InChiKey: XNIHAMBAAAGVDB-UHFFFAOYSA-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
Onchocerca volvulus		0.0006	0.0108	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0123	1	0.5
Onchocerca volvulus		0.0006	0.0108	1
Schistosoma mansoni	tyrosine kinase	0.0006	0.0108	0.0108
Schistosoma mansoni	nck2/grb4	0.0009	0.0374	0.0374
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0374	0.0374
Echinococcus multilocularis	mitogen activated protein kinase	0.0123	1	1
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0374	0.0374
Echinococcus granulosus	mitogen activated protein kinase 3	0.0123	1	1
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0108	0.0108
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0011	0.0576	0.0576
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0123	1	1
Onchocerca volvulus		0.0006	0.0108	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.0482	0.0482
Trichomonas vaginalis	CMGC family protein kinase	0.0123	1	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.0482	0.0482
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0374	0.0374
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0482	0.0482
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase shark	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.0482	0.0482
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0123	1	0.5
Echinococcus granulosus	tyrosine kinase	0.0006	0.0108	0.0108
Trypanosoma brucei	protein kinase, putative	0.0123	1	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0482	0.0482
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0006	0.0108	0.0108
Schistosoma mansoni	tyrosine kinase	0.0006	0.0108	0.0108
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.0482	0.0482
Schistosoma mansoni	tyrosine kinase	0.001	0.0482	0.0482
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0374	0.0374
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0374	0.0374
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0006	0.0108	0.0108
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0108	0.0108
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0482	0.0482
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0123	1	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0123	1	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.0482	0.0482
Echinococcus granulosus	mitogen activated protein kinase	0.0123	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.0482	0.0482
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0482	0.0482
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0006	0.0108	0.0108
Brugia malayi	SH2 domain containing protein	0.0006	0.0108	0.0108
Onchocerca volvulus		0.0006	0.0108	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0123	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0123	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0374	0.0374
Entamoeba histolytica	protein kinase, putative	0.0006	0.0094	0.8725
Loa Loa (eye worm)	TK/ABL protein kinase	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0006	0.0108	0.0108
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0374	0.0374
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0123	1	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0123	1	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0006	0.0108	0.0108
Loa Loa (eye worm)	SRC-1	0.001	0.0482	0.0482
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Trichomonas vaginalis	CMGC family protein kinase	0.0123	1	0.5
Giardia lamblia	Kinase, CMGC MAPK	0.0123	1	0.5
Brugia malayi	SRC-1	0.001	0.0482	0.0482
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Schistosoma mansoni	serine/threonine protein kinase	0.0006	0.0098	0.0098
Loa Loa (eye worm)	TK protein kinase	0.0006	0.0108	0.0108
Echinococcus granulosus	tyrosine protein kinase Srms	0.0006	0.0108	0.0108
Echinococcus granulosus	tyrosine kinase	0.0006	0.0108	0.0108
Schistosoma mansoni	tyrosine kinase	0.001	0.0482	0.0482
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0374	0.0374
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0482	0.0482
Echinococcus granulosus	tyrosine protein kinase Blk	0.0006	0.0108	0.0108
Brugia malayi	protein-tyrosine kinase	0.0006	0.0108	0.0108
Onchocerca volvulus		0.0006	0.0108	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0482	0.0482
Echinococcus multilocularis	tyrosine kinase	0.0006	0.0108	0.0108
Brugia malayi	Protein kinase domain containing protein	0.0006	0.0108	0.0108
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0374	0.0374
Schistosoma mansoni	adapter molecule crk	0.0009	0.0374	0.0374
Brugia malayi	hypothetical protein	0.0006	0.0108	0.0108
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0006	0.0108	0.0108
Schistosoma mansoni	tyrosine kinase	0.001	0.0482	0.0482
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0006	0.0094	0.8725
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Trichomonas vaginalis	CMGC family protein kinase	0.0123	1	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.0482	0.0482
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0374	0.0374
Brugia malayi	SH2 domain containing protein	0.0006	0.0108	0.0108
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Onchocerca volvulus		0.0006	0.0108	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0123	1	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.0482	0.0482
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0482	0.0482
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0374	0.0374
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0123	1	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0374	0.0374
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.0482	0.0482
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0123	1	0.5
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0006	0.0108	0.0108
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0006	0.0108	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0108	0.0108
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0482	0.0482
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.0482	0.0482
Schistosoma mansoni	tyrosine kinase	0.001	0.0482	0.0482
Loa Loa (eye worm)	TK/FER protein kinase	0.0006	0.0108	0.0108
Onchocerca volvulus		0.0006	0.0084	0.7841

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 60 nM	Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system	ChEMBL.	11992777
IC50 (binding)	= 60 nM	Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system	ChEMBL.	11992777

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

No external resources registered for this compound

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 37762