TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.367 | Formula: C17H20N4O
H donors: 2 H acceptors: 3 LogP: 3.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C=CC(=O)Nc1ccc2c(c1)c(ncn2)NC1CCCCC1
InChi: 1S/C17H20N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2,8-12H,1,3-7H2,(H,20,22)(H,18,19,21)
InChiKey: KIOLWXYZBXHLAS-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	erb-b2 receptor tyrosine kinase 3	Starlite/ChEMBL	No references
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	Epidermal growth factor receptor precursor, putative	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 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
Echinococcus granulosus	melanoma receptor tyrosine protein 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
Schistosoma mansoni	tyrosine kinase	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
Schistosoma japonicum	hypothetical protein	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
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	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
Echinococcus granulosus	epidermal growth factor receptor	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
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
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	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	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	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

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		0.0195	0.0938	0.1483
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0385	0.2793	0.4417
Echinococcus granulosus	protein kinase c iota type	0.0385	0.2793	0.4417
Echinococcus granulosus	epidermal growth factor receptor	0.0236	0.1338	0.2116
Brugia malayi	Protein kinase domain containing protein	0.1125	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0748	0.6324	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0385	0.2793	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0385	0.2793	0.0111
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0385	0.2793	0.2793
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0748	0.6324	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0385	0.2793	0.4417
Schistosoma mansoni	tyrosine kinase	0.0319	0.215	0.34
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Schistosoma mansoni	serine/threonine-protein kinase	0.0748	0.6324	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0748	0.6324	0.5
Schistosoma mansoni	atypical protein kinase C	0.0385	0.2793	0.4417
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0739	0.6243	0.9872
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0748	0.6324	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0385	0.2793	0.4417
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0385	0.2793	0.4417
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0385	0.2793	0.2793
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0748	0.6324	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0385	0.2793	0.2793
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0236	0.1338	0.2116
Schistosoma mansoni	tyrosine kinase	0.0235	0.1328	0.21
Echinococcus multilocularis	nervana 2	0.0739	0.6243	0.9872
Brugia malayi	Protein kinase domain containing protein	0.0385	0.2793	0.2793
Schistosoma mansoni	tyrosine kinase	0.0236	0.1338	0.2116
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0319	0.215	0.215
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0739	0.6243	0.9872
Loa Loa (eye worm)	hypothetical protein	0.0385	0.2793	0.2793
Toxoplasma gondii	AGC kinase	0.1125	1	0.5
Echinococcus granulosus	nervana 2	0.0739	0.6243	0.9872
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0748	0.6324	0.5
Echinococcus granulosus	NDR protein kinase	0.0385	0.2793	0.4417
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1125	1	1
Entamoeba histolytica	protein kinase, putative	0.1125	1	1
Echinococcus granulosus	nervana 2	0.0739	0.6243	0.9872
Echinococcus granulosus	Glutaredoxin protein 5	0.0739	0.6243	0.9872
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0385	0.2793	0.4417
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0385	0.2793	0.4417
Echinococcus granulosus	protein kinase c epsilon type	0.0385	0.2793	0.4417
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0385	0.2793	0.2793
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1125	1	1
Trypanosoma cruzi	Protein kinase B	0.0748	0.6324	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Echinococcus granulosus	serine:threonine protein kinase N2	0.0385	0.2793	0.4417
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0385	0.2793	0.4417
Brugia malayi	protein kinase C II.	0.0385	0.2793	0.2793
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0385	0.2793	0.4417
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1125	1	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Brugia malayi	Furin-like cysteine rich region family protein	0.0319	0.215	0.215
Echinococcus multilocularis	Glutaredoxin protein 5	0.0739	0.6243	0.9872
Schistosoma mansoni	serine/threonine kinase	0.0385	0.2793	0.4417
Echinococcus multilocularis	serine threonine protein kinase	0.0385	0.2793	0.4417
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0748	0.6324	0.4899
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0385	0.2793	0.4417
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Brugia malayi	Hr1 repeat family protein	0.0385	0.2793	0.2793
Schistosoma mansoni	tyrosine kinase	0.0235	0.1328	0.21
Entamoeba histolytica	protein kinase, putative	0.1125	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0385	0.2793	0.4417
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0385	0.2793	0.2793
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Echinococcus granulosus	protein kinase C gamma type	0.0385	0.2793	0.4417
Echinococcus multilocularis	epidermal growth factor receptor	0.0236	0.1338	0.2116
Echinococcus multilocularis	rac serine:threonine kinase	0.0748	0.6324	1
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Echinococcus multilocularis	nervana 2	0.0739	0.6243	0.9872
Echinococcus granulosus	epidermal growth factor receptor	0.0319	0.215	0.34
Schistosoma mansoni	tyrosine kinase	0.0235	0.1328	0.21
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0385	0.2793	0.4417
Entamoeba histolytica	protein kinase 2, putative	0.0748	0.6324	0.4899
Echinococcus multilocularis	epidermal growth factor receptor	0.0319	0.215	0.34
Echinococcus granulosus	serine/threonine protein kinase	0.0748	0.6324	1
Trichomonas vaginalis	AGC family protein kinase	0.0385	0.2793	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.2793	0.4417
Echinococcus granulosus	serine threonine protein kinase nrc	0.0748	0.6324	1
Brugia malayi	Protein kinase domain containing protein	0.0385	0.2793	0.2793
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0385	0.2793	0.4417
Schistosoma mansoni	tyrosine kinase	0.0236	0.1338	0.2116
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1
Echinococcus multilocularis	protein kinase c iota type	0.0385	0.2793	0.4417
Trichomonas vaginalis	AGC family protein kinase	0.0385	0.2793	0.0111
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0385	0.2793	0.2793
Giardia lamblia	Kinase, AGC PKA	0.0748	0.6324	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0748	0.6324	0.4899
Entamoeba histolytica	protein kinase, putative	0.1125	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0748	0.6324	1
Trichomonas vaginalis	AGC family protein kinase	0.1125	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.8 uM	Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhibition of EGF-mediated autophosphorylation incubated for 30 mins prior to EGF challenge by cytoblot assay	ChEMBL.	No reference
IC50 (binding)	= 3.4 uM	Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP	ChEMBL.	No reference
IC50 (functional)	> 40 uM	Cytotoxicity against gefitinib-resistant human NCI-H1975 cells expressing EGFR L858R/T790M double mutant assessed as growth inhibition incubated for 1 hr prior to EGF challenge measured after 72 hrs by luciferase reporter gene assay	ChEMBL.	No reference

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: CHEMBL3133894

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1846712