TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.47 | Formula: C21H26N6O2
H donors: 1 H acceptors: 4 LogP: 2.6 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC1CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)n(C(C)C)c(=O)cc2
InChi: 1S/C21H26N6O2/c1-14(2)27-17-12-19(23-13-15(17)4-5-20(27)28)24-18-6-9-22-21(25-18)26-10-7-16(29-3)8-11-26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,22,23,24,25)
InChiKey: KWQYBCWWSJELFO-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	References
Homo sapiens	erb-b2 receptor tyrosine kinase 2		References
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	References
Homo sapiens	erb-b2 receptor tyrosine kinase 4		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
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 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
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 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 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
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
Echinococcus granulosus	melanoma receptor tyrosine 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
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
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 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	expressed protein	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	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.2247	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.2124	0.9406	0.9737
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0172	0	0.5
Plasmodium falciparum	GAF domain-related protein, putative	0.0183	0.0049	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.2205	0.9798	0.9798
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0253	0.0389	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Toxoplasma gondii	hypothetical protein	0.0183	0.0049	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.1073	0.4343	0.4343
Loa Loa (eye worm)	hypothetical protein	0.1994	0.8781	0.9089
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0183	0.0049	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0183	0.0049	0.5
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Onchocerca volvulus		0.0172	0	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.068	0.2445	0.2445
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0253	0.0389	0.5
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0183	0.0049	0.5
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0253	0.0389	0.5
Schistosoma mansoni	tyrosine kinase	0.0214	0.0201	0.0388
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0253	0.0389	0.0389
Echinococcus multilocularis	epidermal growth factor receptor	0.068	0.2445	0.2445
Loa Loa (eye worm)	TK/EGFR protein kinase	0.068	0.2445	0.2531
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Echinococcus multilocularis		0.0307	0.0647	0.0647
Schistosoma mansoni	tyrosine kinase	0.043	0.124	0.2398
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1246	0.5173	0.5173
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Echinococcus granulosus	epidermal growth factor receptor	0.043	0.124	0.124
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Plasmodium vivax	hypothetical protein, conserved	0.0183	0.0049	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.2124	0.9406	0.9406
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Toxoplasma gondii	GAF domain-containing protein	0.0183	0.0049	0.5
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0253	0.0389	0.0752
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.2247	1	1
Mycobacterium ulcerans	putative regulatory protein	0.0183	0.0049	0.5
Schistosoma mansoni	tyrosine kinase	0.0427	0.1226	0.2369
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Schistosoma mansoni	tyrosine kinase	0.0427	0.1226	0.2369
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.043	0.124	0.124
Loa Loa (eye worm)	hypothetical protein	0.2114	0.9359	0.9688
Schistosoma mansoni	tyrosine kinase	0.0214	0.0201	0.0388
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0253	0.0389	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.068	0.2445	0.2445
Loa Loa (eye worm)	hypothetical protein	0.2177	0.966	1
Brugia malayi	Protein kinase domain containing protein	0.0214	0.0201	0.0201
Loa Loa (eye worm)	TK/INSR protein kinase	0.0214	0.0201	0.0208
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0214	0.0201	0.0201
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Schistosoma mansoni	tyrosine kinase	0.043	0.124	0.2398
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0214	0.0201	0.0201
Echinococcus granulosus	insulin receptor	0.0214	0.0201	0.0201
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0253	0.0389	0.0389
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0253	0.0389	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0253	0.0389	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0172	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.1246	0.5173	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Schistosoma mansoni	tyrosine kinase	0.068	0.2445	0.4727
Schistosoma mansoni	thyroid hormone receptor	0.1246	0.5173	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Mycobacterium ulcerans	putative regulatory protein	0.0183	0.0049	0.5
Schistosoma mansoni	tyrosine kinase	0.0427	0.1226	0.2369
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Toxoplasma gondii	hypothetical protein	0.0183	0.0049	0.5
Toxoplasma gondii	hypothetical protein	0.0183	0.0049	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0253	0.0389	0.0389
Brugia malayi	Nuclear hormone receptor-like 1	0.2124	0.9406	0.9406
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0253	0.0389	1
Echinococcus multilocularis	epidermal growth factor receptor	0.043	0.124	0.124
Schistosoma mansoni	hypothetical protein	0.1073	0.4343	0.8394
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0183	0.0049	0.5
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0253	0.0389	1
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0253	0.0389	0.0752
Echinococcus multilocularis	insulin receptor	0.0214	0.0201	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0253	0.0389	0.0402
Onchocerca volvulus	Bile acid receptor homolog	0.0172	0	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0253	0.0389	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.1073	0.4343	0.4343

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 82 nM	Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening	ChEMBL.	25383627
Ki (binding)	= 102 nM	Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening	ChEMBL.	25383627
Ki (binding)	= 1500 nM	Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening	ChEMBL.	25383627

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: CHEMBL3354195

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 946908