TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.466 | Formula: C26H22N2O
H donors: 0 H acceptors: 0 LogP: 6.24 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccc2c(c1)cccc2)c1ccccc1
InChi: 1S/C26H22N2O/c1-29-24-15-13-20(14-16-24)25-18-26(28(27-25)23-9-3-2-4-10-23)22-12-11-19-7-5-6-8-21(19)17-22/h2-17,26H,18H2,1H3
InChiKey: ARTXCXRRTXRAOJ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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 japonicum	Tyrosine-protein kinase transforming protein erbB, 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 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 mansoni	tyrosine kinase	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	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	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 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		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
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 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 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 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 japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,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
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	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
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0189	0.3334	0.5
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0186	0.328	0.328
Echinococcus granulosus	zinc finger protein Ran binding	0.0189	0.3334	0.3334
Echinococcus granulosus	ring and YY1 binding protein	0.0189	0.3334	0.3334
Schistosoma mansoni	tyrosine kinase	0.0117	0.1943	0.0956
Echinococcus multilocularis	G protein coupled receptor 139	0.0107	0.1735	0.1735
Trypanosoma cruzi	WLM domain containing protein, putative	0.0189	0.3334	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0189	0.3334	0.1726
Echinococcus granulosus	epidermal growth factor receptor	0.0362	0.6724	0.6724
Echinococcus multilocularis	epidermal growth factor receptor	0.0196	0.3473	0.3473
Schistosoma mansoni	tyrosine kinase	0.0196	0.3473	0.2674
Schistosoma mansoni	zinc finger protein	0.0189	0.3334	0.2517
Schistosoma mansoni	neuropeptide receptor	0.0107	0.1735	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3334	0.3334
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0189	0.3334	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0189	0.3334	0.5
Echinococcus multilocularis		0.0111	0.1828	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3334	0.3334
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3334	0.3334
Trypanosoma cruzi	hypothetical protein, conserved	0.0189	0.3334	0.5
Schistosoma mansoni	tyrosine kinase	0.0117	0.1943	0.0956
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0189	0.3334	0.2517
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0196	0.3473	0.3473
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0117	0.1943	0.1943
Trypanosoma brucei	hypothetical protein, conserved	0.0189	0.3334	0.5
Leishmania major	hypothetical protein, conserved	0.0189	0.3334	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0189	0.3334	0.1726
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0117	0.1943	0.1943
Brugia malayi	YY1-associated factor 2	0.0189	0.3334	0.1726
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0189	0.3334	0.1726
Echinococcus granulosus	epidermal growth factor receptor	0.0196	0.3473	0.3473
Leishmania major	hypothetical protein, conserved	0.0189	0.3334	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0189	0.3334	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0186	0.328	0.1659
Schistosoma mansoni	RNA binding protein	0.0189	0.3334	0.2517
Loa Loa (eye worm)	TK/INSR protein kinase	0.0117	0.1943	0.1943
Schistosoma mansoni	tyrosine kinase	0.0191	0.3389	0.2579
Leishmania major	hypothetical protein, conserved	0.0189	0.3334	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0362	0.6724	0.5934
Onchocerca volvulus		0.0167	0.2904	0.2035
Onchocerca volvulus		0.0189	0.3334	0.2517
Schistosoma mansoni	tyrosine kinase	0.0362	0.6724	0.6323
Trypanosoma cruzi	hypothetical protein, conserved	0.0189	0.3334	0.5
Echinococcus granulosus	insulin receptor	0.0117	0.1943	0.1943
Echinococcus granulosus	tumor protein p63	0.0504	0.9478	0.9478
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0189	0.3334	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0189	0.3334	0.3334
Echinococcus multilocularis	ring and YY1 binding protein	0.0189	0.3334	0.3334
Leishmania major	hypothetical protein, conserved	0.0189	0.3334	0.5
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0362	0.6724	0.6724
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0189	0.3334	0.5
Schistosoma mansoni	hypothetical protein	0.0189	0.3334	0.2517
Echinococcus multilocularis	insulin receptor	0.0117	0.1943	0.1943
Leishmania major	hypothetical protein, conserved	0.0189	0.3334	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0362	0.6724	0.6724
Echinococcus granulosus	protein tyrosine kinase	0.0308	0.5666	0.5666
Schistosoma mansoni	tyrosine kinase	0.0191	0.3389	0.2579
Loa Loa (eye worm)	TK/FAK protein kinase	0.0312	0.5737	0.5737
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0189	0.3334	0.5
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0189	0.3334	0.3334
Schistosoma mansoni	tyrosine kinase	0.0196	0.3473	0.2674
Onchocerca volvulus		0.0189	0.3334	0.2517
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1091	0.1091
Onchocerca volvulus	Tyrosine kinase homolog	0.0174	0.3045	0.2193
Echinococcus multilocularis	neuropeptide receptor	0.0107	0.1735	0.1735
Schistosoma mansoni	TRABID protein (C64 family)	0.0189	0.3334	0.2517
Schistosoma mansoni	fusion	0.0189	0.3334	0.2517
Onchocerca volvulus		0.0189	0.3334	0.2517
Schistosoma mansoni	tyrosine kinase	0.0191	0.3389	0.2579
Schistosoma mansoni	tyrosine kinase	0.0308	0.5666	0.5135
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3334	0.3334
Echinococcus multilocularis	zinc finger protein Ran binding	0.0189	0.3334	0.3334
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0189	0.3334	0.1726
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0189	0.3334	0.3334
Brugia malayi	Protein kinase domain containing protein	0.0312	0.5737	0.4708
Echinococcus granulosus	neuropeptide receptor	0.0107	0.1735	0.1735
Echinococcus multilocularis	protein tyrosine kinase	0.0308	0.5666	0.5666
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0189	0.3334	0.3334
Onchocerca volvulus		0.0189	0.3334	0.2517
Echinococcus multilocularis	tumor protein p63	0.0504	0.9478	0.9478
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0189	0.3334	0.5
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3334	0.3334
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0189	0.3334	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0189	0.3334	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.55 uM	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	ChEMBL.	23391364
IC50 (binding)	= 0.12 uM	Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr	ChEMBL.	23391364
IC50 (binding)	= 1.45 uM	Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr	ChEMBL.	23391364
Ratio IC50 (binding)	= 12.08	Selectivity ratio of IC50 for human HER2 cytoplasmic domain (676 to 1245) to IC50 for recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin)	ChEMBL.	23391364

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: CHEMBL2325099

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 1728575