TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.174 | Formula: C16H10BrN3O2
H donors: 3 H acceptors: 4 LogP: 3.98 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)O)O
InChi: 1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)
InChiKey: UMAUXDSUHUAKMF-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	epidermal growth factor receptor		References
Homo sapiens	erb-b2 receptor tyrosine kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Furin-like cysteine rich region family protein	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/EGFR protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Tyrosine-protein kinase transforming protein erbB, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597

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
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.3207	1
Trypanosoma brucei	hypothetical protein, conserved	0.0208	0.2248	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0264	0.037
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0264	0.0343
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0074	0.0595	0.1442
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0264	0.0639
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0126	0.0553
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0316	0.0766
Leishmania major	hypothetical protein, conserved	0.0208	0.2248	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0715	0.8501	1
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0074	0.0595	0.07
Onchocerca volvulus		0.0026	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0093	0.0827	0.2273
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0194	0.2068	0.4858
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0488	0.0929
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0715	0.8501	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0316	0.0766
Schistosoma mansoni	hypothetical protein	0.0175	0.1838	0.4297
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0115	0.1101	0.2438
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	0.3207	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.1404	0.1652
Leishmania major	basic transcription factor 3a, putative	0.0036	0.0126	0.0553
Schistosoma mansoni	tyrosine kinase	0.036	0.4124	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.2248	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Schistosoma mansoni	tyrosine kinase	0.0194	0.2068	0.4872
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0115	0.0279
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Echinococcus multilocularis		0.0111	0.1057	0.0942
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0264	0.037
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0488	0.1182
Loa Loa (eye worm)	TK/INSR protein kinase	0.0115	0.1101	0.267
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0488	0.0366
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.1404	0.1652
Onchocerca volvulus	Fatty acid synthase homolog	0.0026	0	0.5
Echinococcus multilocularis	geminin	0.0175	0.1838	0.1733
Entamoeba histolytica	fatty acid elongase, putative	0.0093	0.0827	0.2273
Trypanosoma brucei	transcription factor BTF3, putative	0.0036	0.0126	0.0553
Mycobacterium leprae	3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I)	0.0048	0.0276	0.1969
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.3207	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.1404	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0036	0.0126	0.0146
Schistosoma mansoni	hypothetical protein	0.0175	0.1838	0.4297
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0488	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0316	0.0766
Echinococcus multilocularis	epidermal growth factor receptor	0.036	0.4124	0.4049
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Schistosoma mansoni	transcription factor btf3	0.0036	0.0126	0.0028
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0488	0.0929
Schistosoma mansoni	3-oxoacyl-[ACP] synthase	0.0074	0.0595	0.1197
Echinococcus granulosus	insulin receptor	0.0115	0.1101	0.2438
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0488	0.0929
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0715	0.8501	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0002	0.0006
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I)	0.0048	0.0276	0.0325
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0715	0.8501	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0264	0.0139
Brugia malayi	hypothetical protein	0.0026	0.0002	0.0006
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0715	0.8501	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Echinococcus granulosus	epidermal growth factor receptor	0.0194	0.2068	0.4858
Mycobacterium leprae	3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I)	0.0048	0.0276	0.1969
Schistosoma mansoni	tyrosine kinase	0.0115	0.1101	0.2459
Plasmodium falciparum	basic transcription factor 3b, putative	0.0036	0.0126	0.0146
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0488	0.1182
Entamoeba histolytica	fatty acid elongase, putative	0.0093	0.0827	0.2273
Schistosoma mansoni	tyrosine kinase	0.0191	0.2043	0.481
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0488	0.0903
Echinococcus multilocularis	insulin receptor	0.0115	0.1101	0.0987
Loa Loa (eye worm)	TK/EGFR protein kinase	0.036	0.4124	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	0.3207	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0264	0.0343
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.0074	0.0595	0.07
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0115	0.0279
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0264	0.0139
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1201	0.2911
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0002	0.0038
Brugia malayi	Protein kinase domain containing protein	0.0115	0.1101	0.267
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0715	0.8501	1
Schistosoma mansoni	tyrosine kinase	0.0115	0.1101	0.2459
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0488	0.0929
Echinococcus granulosus	geminin	0.0175	0.1838	0.4281
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0488	0.0929
Echinococcus granulosus	3 oxoacyl acyl carrier protein synthase	0.0074	0.0595	0.1172
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0264	0.0639
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.2248	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0316	0.0766
Brugia malayi	beta-NAC-like protein	0.0036	0.0126	0.0307
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0115	0.1101	0.0987
Brugia malayi	Furin-like cysteine rich region family protein	0.036	0.4124	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Brugia malayi	MH2 domain containing protein	0.0123	0.1201	0.2911
Leishmania major	beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative	0.0074	0.0595	0.2639
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0074	0.0595	0.2639
Echinococcus granulosus	epidermal growth factor receptor	0.036	0.4124	1
Toxoplasma gondii	NAC domain-containing protein	0.0036	0.0126	0.2125
Echinococcus multilocularis	3 oxoacyl (acyl carrier protein) synthase	0.0074	0.0595	0.0474
Schistosoma mansoni	tyrosine kinase	0.0191	0.2043	0.481
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I)	0.0048	0.0276	0.0325
Echinococcus multilocularis	epidermal growth factor receptor	0.0194	0.2068	0.1967
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0264	0.037
Entamoeba histolytica	fatty acid elongase, putative	0.0093	0.0827	0.2273
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0074	0.0595	0.2639
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1201	0.2911
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.0074	0.0595	0.0697
Loa Loa (eye worm)	beta-ketoacyl synthase domain-containing protein	0.0074	0.0595	0.1442
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.0126	0.0553
Schistosoma mansoni	tyrosine kinase	0.0191	0.2043	0.481
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0488	0.1182
Brugia malayi	TAR-binding protein	0.0065	0.0488	0.1182
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.0126	0.0307
Schistosoma mansoni	tyrosine kinase	0.0194	0.2068	0.4872
Toxoplasma gondii	3-oxoacyl-acyl-carrier protein synthase I/II, putative	0.0074	0.0595	1
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.0074	0.0595	0.0697
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0074	0.0595	0.2639
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0715	0.8501	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3207	1
Brugia malayi	RNA binding protein	0.0065	0.0488	0.1182
Entamoeba histolytica	fatty acid elongase, putative	0.0093	0.0827	0.2273
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0715	0.8501	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.46	Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA	ChEMBL.	17689836
IC50 (binding)	= 0.35 uM	Concentration needed to inhibit the autophosphorylation of the cytoplasmic domain of Epidermal growth factor receptor using DELFIA/time-resolved fluorometry.	ChEMBL.	10966743
IC50 (binding)	= 0.35 uM	Concentration needed to inhibit the autophosphorylation of the cytoplasmic domain of Epidermal growth factor receptor using DELFIA/time-resolved fluorometry.	ChEMBL.	10966743
IC50 (functional)	= 2.23 uM	Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcinoma) cell lines	ChEMBL.	10966743
IC50 (functional)	= 2.23 uM	Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcinoma) cell lines	ChEMBL.	10966743
IC50 (functional)	= 2.74 uM	Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cell lines	ChEMBL.	10966743
IC50 (functional)	= 2.74 uM	Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cell lines	ChEMBL.	10966743
IC50 (functional)	= 4.52 uM	Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell lines	ChEMBL.	10966743
IC50 (functional)	= 4.52 uM	Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell lines	ChEMBL.	10966743

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10966743

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: CHEMBL111586

Bibliographic References

2 literature references were 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 181559