TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.522 | Formula: C26H26N6O4
H donors: 1 H acceptors: 5 LogP: 4.92 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-])Nc1cccc(c1)C#C
InChi: 1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-23(35-2)24(17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30)
InChiKey: RWGIYOGVCTYDNX-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	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	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	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
Echinococcus granulosus	epidermal growth factor receptor	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	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
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
Loa Loa (eye worm)	TK/EGFR 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 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
Schistosoma mansoni	tyrosine kinase	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	melanoma receptor tyrosine protein 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
Echinococcus multilocularis		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 japonicum	IPR000494,EGF receptor, L domain,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	DNA repair and recombination protein, putative	0.2008	1	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0106	0.0389	0.0389
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0044	0.0371
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.0138	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0018	0.0027
Schistosoma mansoni	hypothetical protein	0.2008	1	1
Echinococcus multilocularis		0.0056	0.0134	0.0134
Trichomonas vaginalis	conserved hypothetical protein	0.2008	1	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.004	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0132	0.156
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.004	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0057	0.0138	0.1643
Echinococcus multilocularis	microtubule associated protein 2	0.0768	0.3733	0.3733
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0032	0.0016	0.0016
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.0143	0.0143
Echinococcus granulosus	epidermal growth factor receptor	0.018	0.0762	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0133	0.157
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.004	0.0317
Schistosoma mansoni	tyrosine kinase	0.0097	0.0341	0.0325
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0057	0.0138	0.0099
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.008	0.0064
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.005	0.0035
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.0143	0.17
Echinococcus granulosus	mitogen activated protein kinase 3	0.0057	0.0138	0.0123
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0057	0.0138	0.0099
Giardia lamblia	Rrm3p helicase	0.2008	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0132	0.156
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0132	0.156
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.004	1
Echinococcus granulosus	pyruvate kinase	0.0037	0.004	0.0024
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.0138	0.0123
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.2008	1	1
Brugia malayi	jmjC domain containing protein	0.0039	0.005	0.0462
Schistosoma mansoni	tyrosine kinase	0.0096	0.0336	0.032
Echinococcus multilocularis	mitogen activated protein kinase	0.0057	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0037	0.004	0.0317
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0106	0.0389	0.0374
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.2008	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.005	0.0035
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0037	0.004	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.004	1
Entamoeba histolytica	hypothetical protein, conserved	0.2008	1	0.5
Echinococcus granulosus	microtubule associated protein 2	0.0768	0.3733	0.3723
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0057	0.0138	0.0099
Schistosoma mansoni	tyrosine kinase	0.0096	0.0336	0.032
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.2008	1	1
Schistosoma mansoni	tyrosine kinase	0.0058	0.0143	0.0127
Echinococcus multilocularis	insulin receptor	0.0058	0.0143	0.0143
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0138	0.0099
Chlamydia trachomatis	pyruvate kinase	0.0037	0.004	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0132	0.156
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0143	0.17
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.005	0.0035
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.0143	0.0127
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	0.0762	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.004	0.0317
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.0138	0.0099
Schistosoma mansoni	pyruvate kinase	0.0037	0.004	0.0024
Schistosoma mansoni	tyrosine kinase	0.018	0.0762	0.0747
Schistosoma mansoni	jumonji domain containing protein	0.0084	0.0279	0.0263
Echinococcus multilocularis	pyruvate kinase	0.0037	0.004	0.004
Giardia lamblia	Pyruvate kinase	0.0037	0.004	0.0024
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.2008	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.0341	0.0341
Echinococcus granulosus	mitogen activated protein kinase	0.0057	0.0138	0.0123
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.004	0.0317
Schistosoma mansoni	pyruvate kinase	0.0037	0.004	0.0024
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.0341	0.0325
Echinococcus multilocularis	peregrin	0.0032	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0044	0.0371
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0033	0.0018	0.0027
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.2008	1	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0057	0.0138	0.0138
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.004	0.1929
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.2008	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0057	0.0138	0.0099
Brugia malayi	jmjC domain containing protein	0.0106	0.0389	0.5
Echinococcus granulosus	pyruvate kinase	0.0037	0.004	0.0024
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.004	1
Brugia malayi	Cytochrome P450 family protein	0.0053	0.0118	0.1367
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.004	0.0317
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.0341	0.0325
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.004	0.5
Schistosoma mansoni	tyrosine kinase	0.0097	0.0341	0.0325
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.004	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.018	0.0762	0.0762
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0138	0.0099
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0033	0.0018	0.0027
Schistosoma mansoni	tyrosine kinase	0.0096	0.0336	0.032
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.005	0.005
Echinococcus multilocularis	pyruvate kinase	0.0037	0.004	0.004
Schistosoma mansoni	microtubule-associated protein tau	0.0768	0.3733	0.3723
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.019	0.234
Plasmodium falciparum	pyruvate kinase	0.0037	0.004	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0057	0.0138	0.0099
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0138	0.0099
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.2008	1	1
Echinococcus granulosus	insulin receptor	0.0058	0.0143	0.0127
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.005	0.0462
Brugia malayi	Furin-like cysteine rich region family protein	0.018	0.0762	1
Schistosoma mansoni	tyrosine kinase	0.0058	0.0143	0.0127
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0057	0.0138	1
Trypanosoma brucei	protein kinase, putative	0.0057	0.0138	0.0099
Giardia lamblia	Kinase, CMGC MAPK	0.0057	0.0138	0.0123
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0138	0.0099
Brugia malayi	MAP kinase sur-1	0.0057	0.0138	0.1643
Schistosoma mansoni	hypothetical protein	0.0038	0.0044	0.0028
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.2008	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.008	0.008
Loa Loa (eye worm)	cytochrome P450 family protein	0.0053	0.0118	0.1367

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.57 nM	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	ChEMBL.	25468044
IC50 (functional)	= 10.26 uM	Antiproliferative activity against human A549 cells assessed as inhibition of cell proliferation under normoxia conditions after 72 hrs by SRB assay	ChEMBL.	25468044

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25468044

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: CHEMBL3360610

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 955618