TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.54 | Formula: C26H29N5O3
H donors: 3 H acceptors: 3 LogP: 3.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCC(=O)NCC#Cc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)OC1CCNCC1
InChi: 1S/C26H29N5O3/c1-18-14-20(6-8-24(18)34-21-9-12-27-13-10-21)31-26-22-15-19(5-7-23(22)29-17-30-26)4-3-11-28-25(32)16-33-2/h5-8,14-15,17,21,27H,9-13,16H2,1-2H3,(H,28,32)(H,29,30,31)
InChiKey: CMZBLRKWGWFDGA-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 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	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
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	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
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
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 japonicum	Epidermal growth factor receptor precursor, putative	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 mansoni	tyrosine 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
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	epidermal growth factor receptor	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	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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

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
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.2861	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Schistosoma mansoni	coup transcription factor	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0097	0.3891	0.3891
Schistosoma mansoni	tyrosine kinase	0.0058	0.1016	0.1016
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.2861	0.2861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0083	0.2861	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.2861	0.2861
Brugia malayi	Protein kinase domain containing protein	0.0058	0.1016	0.1016
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.2861	0.2861
Onchocerca volvulus	Bile acid receptor homolog	0.0083	0.2861	0.5
Brugia malayi	nuclear hormone receptor	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0083	0.2861	0.2861
Onchocerca volvulus	Protein ultraspiracle homolog	0.0083	0.2861	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0083	0.2861	0.2861
Schistosoma mansoni	RAR-like nuclear receptor	0.0083	0.2861	0.2861
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0083	0.2861	0.2861
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0083	0.2861	0.2861
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0083	0.2861	0.2861
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.2861	0.2861
Echinococcus granulosus	epidermal growth factor receptor	0.018	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0083	0.2861	0.2861
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.2861	0.2861
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0083	0.2861	0.2861
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.3891	0.3891
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.2861	0.2861
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.2861	0.2861
Schistosoma mansoni	retinoic acid receptor RXR	0.0083	0.2861	0.2861
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0083	0.2861	0.2861
Echinococcus multilocularis	FTZ F1 alpha	0.0083	0.2861	0.2861
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0083	0.2861	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Onchocerca volvulus		0.0083	0.2861	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0083	0.2861	0.2861
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0096	0.3816	0.3816
Brugia malayi	ecdysteroid receptor	0.0083	0.2861	0.2861
Echinococcus granulosus	FTZ F1 alpha	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0096	0.3816	0.3816
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.2861	0.2861
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.2861	0.2861
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0083	0.2861	0.2861
Echinococcus multilocularis	ecdysone induced protein 78C	0.0083	0.2861	0.2861
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0083	0.2861	0.2861
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0083	0.2861	0.2861
Brugia malayi	Steroid receptor seven-up type 2	0.0083	0.2861	0.2861
Schistosoma mansoni	nuclear hormone receptor	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0083	0.2861	0.2861
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0096	0.3816	0.3816
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Echinococcus granulosus	ecdysone induced protein 78C	0.0083	0.2861	0.2861
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0083	0.2861	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.2861	0.2861
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0083	0.2861	0.2861
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0083	0.2861	0.2861
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0083	0.2861	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0083	0.2861	0.2861
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	1	1
Echinococcus multilocularis	insulin receptor	0.0058	0.1016	0.1016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0083	0.2861	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Brugia malayi	steroid hormone receptor	0.0083	0.2861	0.2861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0083	0.2861	0.2861
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.1016	0.1016
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.3891	0.3891
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.1016	0.1016
Loa Loa (eye worm)	steroid hormone receptor	0.0083	0.2861	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Brugia malayi	nuclear receptor NHR-88	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0097	0.3891	0.3891
Schistosoma mansoni	tyrosine kinase	0.018	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.018	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.1016	0.1016
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0083	0.2861	0.2861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0083	0.2861	0.2861
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.3891	0.3891
Echinococcus multilocularis		0.0056	0.0883	0.0883
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0083	0.2861	0.2861
Schistosoma mansoni	tyrosine kinase	0.0058	0.1016	0.1016
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2861	0.2861
Brugia malayi	photoreceptor-specific nuclear receptor	0.0083	0.2861	0.2861
Echinococcus granulosus	insulin receptor	0.0058	0.1016	0.1016
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.2861	0.2861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0083	0.2861	0.2861
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0083	0.2861	0.2861
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.2861	0.2861

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0	Inhibition of erbB2 in NH3T3 cells	ChEMBL.	17398092
IC50 (binding)	> 10000 nM	Inhibition of erbB2 expressed in Sf9 cells	ChEMBL.	17398092
IC50 (binding)	> 10000 nM	Inhibition of erbB2 expressed in Sf9 cells	ChEMBL.	17398092
Selectivity ratio (binding)		Selectivity for erbB2 over EGFR	ChEMBL.	17398092
Selectivity ratio (binding)	0	Selectivity for erbB2 over EGFR	ChEMBL.	17398092

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: CHEMBL230467

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 429982