TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.413 | Formula: C20H22N4O4
H donors: 2 H acceptors: 3 LogP: 3.74 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)NC(=O)OC(C)C
InChi: 1S/C20H22N4O4/c1-12(2)28-20(25)24-14-7-5-13(6-8-14)23-19-15-9-17(26-3)18(27-4)10-16(15)21-11-22-19/h5-12H,1-4H3,(H,24,25)(H,21,22,23)
InChiKey: LUKCMJKDYJFFPZ-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	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma mansoni	tyrosine 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
Schistosoma japonicum	Epidermal growth factor receptor precursor, 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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 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	IPR000494,EGF receptor, L domain,domain-containing	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 mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		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 mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 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 multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/EGFR protein 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 granulosus	epidermal growth factor receptor	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	Epidermal growth factor receptor precursor, putative	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 granulosus	melanoma receptor tyrosine protein 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 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
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320

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
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0793	1	0.5
Echinococcus multilocularis	ring and YY1 binding protein	0.0282	0.3434	0.341
Onchocerca volvulus		0.0282	0.3434	0.1843
Leishmania major	hypothetical protein, conserved	0.0282	0.3434	0.5
Echinococcus multilocularis		0.0056	0.0525	0.049
Schistosoma mansoni	hypothetical protein	0.0793	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0793	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0098	0.1065	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0793	1	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0059	0.0561	0.0526
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0282	0.3434	0.3434
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0282	0.3434	0.5
Schistosoma mansoni	hypothetical protein	0.0793	1	1
Onchocerca volvulus		0.0282	0.3434	0.1843
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0282	0.3434	0.341
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0282	0.3434	0.3043
Trypanosoma cruzi	hypothetical protein, conserved	0.0282	0.3434	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0282	0.3434	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0037	0.0037
Echinococcus multilocularis	zinc finger protein Ran binding	0.0282	0.3434	0.341
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.2169	0.2169
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0282	0.3434	0.5
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0059	0.0561	0.0561
Schistosoma mansoni	tyrosine kinase	0.0096	0.1039	0.1039
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0793	1	1
Chlamydia trachomatis	SWIB complex protein	0.0793	1	0.5
Loa Loa (eye worm)	brahma associated protein	0.0793	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0793	1	0.5
Brugia malayi	YY1-associated factor 2	0.0282	0.3434	0.3043
Echinococcus granulosus	zinc finger protein Ran binding	0.0282	0.3434	0.3434
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0793	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0793	1	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.1039	0.1039
Echinococcus granulosus	epidermal growth factor receptor	0.0098	0.1065	0.1065
Schistosoma mansoni	RNA binding protein	0.0282	0.3434	0.3434
Echinococcus multilocularis	epidermal growth factor receptor	0.0098	0.1065	0.1032
Trypanosoma cruzi	WLM domain containing protein, putative	0.0282	0.3434	0.5
Leishmania major	hypothetical protein, conserved	0.0282	0.3434	0.5
Schistosoma mansoni	hypothetical protein	0.0793	1	1
Echinococcus granulosus	ring and YY1 binding protein	0.0282	0.3434	0.3434
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0282	0.3434	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0793	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0282	0.3434	0.5
Loa Loa (eye worm)	hypothetical protein	0.0282	0.3434	0.3434
Schistosoma mansoni	tyrosine kinase	0.0059	0.0561	0.0561
Leishmania major	hypothetical protein, conserved	0.0282	0.3434	0.5
Leishmania major	hypothetical protein, conserved	0.0282	0.3434	0.5
Schistosoma mansoni	tyrosine kinase	0.0181	0.2137	0.2137
Schistosoma mansoni	tyrosine kinase	0.0096	0.1039	0.1039
Onchocerca volvulus		0.0793	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0793	1	1
Schistosoma mansoni	fusion	0.0282	0.3434	0.3434
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0282	0.3434	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0282	0.3434	0.3434
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0037	0.0037
Echinococcus multilocularis	SWI:SNF matrix associated	0.0793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.3434	0.3434
Echinococcus multilocularis	insulin receptor	0.0059	0.0561	0.0526
Echinococcus multilocularis	epidermal growth factor receptor	0.0181	0.2137	0.2107
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0793	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0282	0.3434	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0793	1	1
Schistosoma mansoni	tyrosine kinase	0.0059	0.0561	0.0561
Trypanosoma cruzi	hypothetical protein, conserved	0.0282	0.3434	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.3434	0.3434
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0282	0.3434	0.3043
Loa Loa (eye worm)	hypothetical protein	0.0282	0.3434	0.3434
Schistosoma mansoni	hypothetical protein	0.0282	0.3434	0.3434
Schistosoma mansoni	TRABID protein (C64 family)	0.0282	0.3434	0.3434
Echinococcus granulosus	epidermal growth factor receptor	0.0181	0.2137	0.2137
Schistosoma mansoni	tyrosine kinase	0.0098	0.1065	0.1065
Onchocerca volvulus		0.0282	0.3434	0.1843
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0793	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0793	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0282	0.3434	0.3043
Schistosoma mansoni	brg-1 associated factor	0.0793	1	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0098	0.1065	0.1065
Brugia malayi	brahma associated protein 60 kDa	0.0793	1	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0282	0.3434	0.341
Trypanosoma cruzi	WLM domain containing protein, putative	0.0282	0.3434	0.5
Echinococcus granulosus	insulin receptor	0.0059	0.0561	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0282	0.3434	0.3434
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.2014	0.0078
Onchocerca volvulus		0.0282	0.3434	0.1843
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0282	0.3434	0.1843
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0282	0.3434	0.3043
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0181	0.2137	0.2137
Loa Loa (eye worm)	TK/INSR protein kinase	0.0059	0.0561	0.0561
Schistosoma mansoni	zinc finger protein	0.0282	0.3434	0.3434
Echinococcus multilocularis	SWI:SNF matrix associated	0.0793	1	1
Echinococcus granulosus	roundabout 2	0.0018	0.0037	0.0037
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.2169	0.1703
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0282	0.3434	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0282	0.3434	0.5
Leishmania major	hypothetical protein, conserved	0.0282	0.3434	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0181	0.2137	0.1669
Trypanosoma brucei	hypothetical protein, conserved	0.0282	0.3434	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.8 uM	Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting	ChEMBL.	22229669
IC50 (binding)	= 5.05 uM	Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting	ChEMBL.	22229669
Inhibition (functional)	= 18 %	Antiproliferative activity against human PC3 cells at 10 uM after 72 hrs by MTS assay	ChEMBL.	22229669

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: CHEMBL2018750

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 1643387