TDR Targets

Basic information

Technical information

TDR Targets ID: 1780647
Name: 1-[2-(4-amino-7-cyclopentylpyrrolo[5,4-d]pyri midin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difl uorophenyl)urea
MW: 488.492 | Formula: C25H22F2N8O
H donors: 4 H acceptors: 4 LogP: 3.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(F)cccc1F)Nc1ccc2c(c1)[nH]c(n2)c1cn(c2c1c(N)ncn2)C1CCCC1
InChi: 1S/C25H22F2N8O/c26-16-6-3-7-17(27)21(16)34-25(36)31-13-8-9-18-19(10-13)33-23(32-18)15-11-35(14-4-1-2-5-14)24-20(15)22(28)29-12-30-24/h3,6-12,14H,1-2,4-5H2,(H,32,33)(H2,28,29,30)(H2,31,34,36)
InChiKey: YSROCLXNQLJIKL-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

1-[2-(4-amino-7-cyclopentyl-pyrrolo[5,4-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
1-[2-(4-amino-7-cyclopentyl-5-pyrrolo[5,4-d]pyrimidinyl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	epidermal growth factor receptor		References
Homo sapiens	erb-b2 receptor tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	TEK tyrosine kinase, endothelial	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
Brugia malayi	Furin-like cysteine rich region family 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	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
Schistosoma japonicum	IPR000494,EGF receptor, L domain,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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 precursor, 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
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 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 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	Tyrosine-protein kinase transforming protein erbB, 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 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 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 mansoni	tyrosine 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 japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
Echinococcus granulosus	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

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 granulosus	axis inhibition protein axin	0.0465	0.1087	0.1087
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0465	0.1087	0.1624
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1583	0.5046	0.5046
Entamoeba histolytica	hypothetical protein	0.0465	0.1087	0.5
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0465	0.1087	0.1087
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0465	0.1087	0.1087
Echinococcus multilocularis	beta adrenergic receptor kinase	0.2982	1	1
Echinococcus granulosus	expressed protein	0.0465	0.1087	0.1087
Brugia malayi	A-kinase anchor protein 10, precursor	0.0465	0.1087	0.1624
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0465	0.1087	0.1087
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Entamoeba histolytica	hypothetical protein	0.0465	0.1087	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0465	0.1087	0.1087
Echinococcus multilocularis	regulator of G protein signaling	0.0465	0.1087	0.1087
Echinococcus multilocularis	epidermal growth factor receptor	0.0334	0.0625	0.0625
Echinococcus granulosus	epidermal growth factor receptor	0.0501	0.1215	0.1215
Echinococcus granulosus	G protein coupled receptor kinase 1	0.2517	0.8355	0.8355
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Schistosoma mansoni	tyrosine kinase	0.0334	0.0625	0.0625
Schistosoma mansoni	z-protein (S1r protein)	0.0465	0.1087	0.1087
Entamoeba histolytica	hypothetical protein	0.0465	0.1087	0.5
Echinococcus multilocularis	regulator of G protein signaling 3	0.0465	0.1087	0.1087
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0162	0.0015	0.0015
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0465	0.1087	0.1087
Brugia malayi	regulator of G-protein signaling rgs-7	0.0465	0.1087	0.1624
Echinococcus granulosus	epidermal growth factor receptor	0.0334	0.0625	0.0625
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1583	0.5046	0.5046
Schistosoma mansoni	regulator of G protein signaling	0.0465	0.1087	0.1087
Loa Loa (eye worm)	RGS-3 protein	0.0465	0.1087	0.1087
Schistosoma mansoni	regulator of G protein signaling	0.0465	0.1087	0.1087
Brugia malayi	regulator of G-protein signaling egl-10	0.0465	0.1087	0.1624
Echinococcus multilocularis	regulator of G protein signaling 3	0.0465	0.1087	0.1087
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Schistosoma mansoni	axis inhibition protein axin	0.0465	0.1087	0.1087
Brugia malayi	Furin-like cysteine rich region family protein	0.0501	0.1215	0.1816
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.2047	0.6691	0.6691
Echinococcus multilocularis		0.0251	0.033	0.033
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0465	0.1087	0.1087
Brugia malayi	hypothetical protein	0.0465	0.1087	0.1624
Schistosoma mansoni	tyrosine kinase	0.0331	0.0613	0.0613
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1583	0.5046	0.7541
Brugia malayi	PXA domain containing protein	0.0465	0.1087	0.1624
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0465	0.1087	0.1087
Schistosoma mansoni	serine/threonine protein kinase	0.2047	0.6691	0.6691
Schistosoma mansoni	tyrosine kinase	0.0331	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Schistosoma mansoni	tyrosine kinase	0.0331	0.0613	0.0613
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0465	0.1087	0.1087
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.2982	1	1
Schistosoma mansoni	tyrosine kinase	0.0334	0.0625	0.0625
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.2517	0.8355	0.8355
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Echinococcus granulosus	regulator of G protein signaling 7	0.0465	0.1087	0.1087
Echinococcus multilocularis	expressed protein	0.0465	0.1087	0.1087
Schistosoma mansoni	serine/threonine protein kinase	0.2982	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0465	0.1087	0.1087
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0465	0.1087	0.1087
Echinococcus granulosus	Regulator of G protein signaling 20	0.0465	0.1087	0.1087
Echinococcus multilocularis	axis inhibition protein axin	0.0465	0.1087	0.1087
Echinococcus granulosus	axis inhibition protein axin	0.0465	0.1087	0.1087
Schistosoma mansoni	serine/threonine protein kinase	0.2982	1	1
Brugia malayi	PXA domain containing protein	0.0465	0.1087	0.1624
Schistosoma mansoni	regulator of G protein signaling	0.0465	0.1087	0.1087
Echinococcus multilocularis	regulator of G protein signaling 7	0.0465	0.1087	0.1087
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1583	0.5046	0.5046
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1583	0.5046	0.5046
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0465	0.1087	0.1087
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.1087	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0334	0.0625	0.0625
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0465	0.1087	0.1624
Echinococcus multilocularis	axis inhibition protein axin	0.0465	0.1087	0.1087
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.2047	0.6691	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0162	0.0015	0.0015
Echinococcus granulosus	regulator of G protein signaling 3	0.0465	0.1087	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0465	0.1087	0.1087
Loa Loa (eye worm)	PXA domain-containing protein	0.0465	0.1087	0.1087
Echinococcus multilocularis	epidermal growth factor receptor	0.0501	0.1215	0.1215
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0465	0.1087	0.5
Schistosoma mansoni	axis inhibition protein axin	0.0465	0.1087	0.1087
Brugia malayi	hypothetical protein	0.0465	0.1087	0.1624
Schistosoma mansoni	regulator of G protein signaling	0.0465	0.1087	0.1087
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0501	0.1215	0.1215
Schistosoma mansoni	tyrosine kinase	0.0501	0.1215	0.1215

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 112 nM	Inhibition of human EGFR extracellular domain/TIE2 intracellular domain transfected in mouse NIH/3T3 cells assessed as phosphotyrosine level preincubated for 60 mins followed by EGF stimulation by DELFIA assay	ChEMBL.	23566514
IC50 (binding)	= 241 nM	Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA	ChEMBL.	23566514

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: CHEMBL2387005

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 1780647