TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.01 | Formula: C27H28ClN7O2
H donors: 3 H acceptors: 3 LogP: 4.17 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2c[nH]c3c2cccc3)Cl)c(cc1N1CCN(CC1)C)OC
InChi: 1S/C27H28ClN7O2/c1-4-25(36)31-21-13-22(24(37-3)14-23(21)35-11-9-34(2)10-12-35)32-27-30-16-19(28)26(33-27)18-15-29-20-8-6-5-7-17(18)20/h4-8,13-16,29H,1,9-12H2,2-3H3,(H,31,36)(H,30,32,33)
InChiKey: QXHOCHWKUSXBGX-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 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	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	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 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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 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
Brugia malayi	Furin-like cysteine rich region family 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	Receptor tyrosine-protein kinase erbB-2 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	melanoma receptor tyrosine protein 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
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	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		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	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	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	0.0038	0.024	0.0523
Echinococcus multilocularis	axis inhibition protein axin	0.0038	0.024	0.024
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0378	0.46	0.9863
Schistosoma mansoni	tyrosine kinase	0.0099	0.1019	0.2185
Brugia malayi	hypothetical protein	0.0228	0.2682	0.5751
Brugia malayi	regulator of G-protein signaling egl-10	0.0038	0.024	0.0515
Schistosoma mansoni	regulator of G protein signaling	0.0038	0.024	0.0515
Schistosoma mansoni	axis inhibition protein axin	0.0038	0.024	0.0515
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0038	0.024	0.0515
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Echinococcus multilocularis		0.0195	0.2254	0.2254
Schistosoma mansoni	serine/threonine protein kinase	0.0039	0.0252	0.0541
Schistosoma mansoni	tyrosine kinase	0.0236	0.2781	0.5962
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0039	0.0252	0.0541
Echinococcus multilocularis	regulator of G protein signaling 3	0.0038	0.024	0.024
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0038	0.024	0.0523
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0038	0.024	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0348	0.0747
Schistosoma mansoni	tyrosine kinase	0.0236	0.2781	0.5962
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Brugia malayi	hypothetical protein	0.0038	0.024	0.0515
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0039	0.0252	0.0252
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0038	0.024	0.0515
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0	0.5
Echinococcus multilocularis	regulator of G protein signaling	0.0038	0.024	0.024
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Schistosoma mansoni	axis inhibition protein axin	0.0038	0.024	0.0515
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0345	0.4174	0.4174
Echinococcus multilocularis	epidermal growth factor receptor	0.0236	0.2781	0.2781
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Echinococcus multilocularis	insulin receptor	0.0099	0.1019	0.1019
Schistosoma mansoni	hypothetical protein	0.0047	0.0348	0.0747
Echinococcus granulosus	axis inhibition protein axin	0.0038	0.024	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2682	0.5751
Echinococcus granulosus	biogenic amine 5HT receptor	0.0378	0.46	1
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0345	0.4174	0.8949
Entamoeba histolytica	hypothetical protein	0.0038	0.024	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0383	0.4664	1
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0378	0.46	0.46
Schistosoma mansoni	serine/threonine protein kinase	0.0383	0.4664	1
Schistosoma mansoni	tyrosine kinase	0.0235	0.2768	0.5934
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0345	0.4174	0.8949
Schistosoma mansoni	regulator of G protein signaling	0.0038	0.024	0.0515
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0383	0.4664	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0038	0.024	0.024
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0038	0.024	0.0515
Schistosoma mansoni	tyrosine kinase	0.0099	0.1019	0.2185
Schistosoma mansoni	tyrosine kinase	0.0235	0.2768	0.5934
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0319	0.385	0.837
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Brugia malayi	PXA domain containing protein	0.0038	0.024	0.0515
Loa Loa (eye worm)	TK/INSR protein kinase	0.0099	0.1019	0.2185
Schistosoma mansoni	z-protein (S1r protein)	0.0038	0.024	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0	0.5
Brugia malayi	regulator of G-protein signaling rgs-7	0.0038	0.024	0.0515
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0039	0.0252	0.0548
Schistosoma mansoni	regulator of G protein signaling	0.0038	0.024	0.0515
Schistosoma mansoni	regulator of G protein signaling	0.0038	0.024	0.0515
Echinococcus multilocularis	regulator of G protein signaling 7	0.0038	0.024	0.024
Echinococcus granulosus	regulator of G protein signaling 3	0.0038	0.024	0.0523
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0345	0.4174	0.9073
Echinococcus granulosus	geminin	0.0167	0.1892	0.4113
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0038	0.024	0.0515
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0319	0.385	0.8256
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0038	0.024	0.0515
Echinococcus multilocularis	geminin	0.0167	0.1892	0.1892
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0099	0.1019	0.2216
Echinococcus granulosus	insulin receptor	0.0099	0.1019	0.2216
Brugia malayi	PXA domain containing protein	0.0038	0.024	0.0515
Echinococcus granulosus	Regulator of G protein signaling 20	0.0038	0.024	0.0523
Loa Loa (eye worm)	RGS-3 protein	0.0038	0.024	0.0515
Echinococcus multilocularis	epidermal growth factor receptor	0.0319	0.385	0.385
Schistosoma mansoni	tyrosine kinase	0.0235	0.2768	0.5934
Loa Loa (eye worm)	PXA domain-containing protein	0.0038	0.024	0.0515
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0236	0.2781	0.6045
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0348	0.0747
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.2682	0.5831
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0	0.5
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0345	0.4174	0.8949
Echinococcus granulosus	expressed protein	0.0038	0.024	0.0523
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0038	0.024	0.024
Echinococcus granulosus	regulator of G protein signaling 7	0.0038	0.024	0.0523
Echinococcus multilocularis	regulator of G protein signaling 3	0.0038	0.024	0.024
Toxoplasma gondii	exonuclease III APE	0.0019	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0319	0.385	0.8256
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0099	0.1019	0.1019
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0038	0.024	0.0515
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Brugia malayi	Protein kinase domain containing protein	0.0099	0.1019	0.2185
Echinococcus granulosus	regulator of G protein signaling 7	0.0038	0.024	0.0523
Echinococcus multilocularis	expressed protein	0.0038	0.024	0.024
Onchocerca volvulus		0.0047	0.0348	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0038	0.024	0.0515
Brugia malayi	hypothetical protein	0.0038	0.024	0.0515
Entamoeba histolytica	hypothetical protein	0.0038	0.024	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0	0.5
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0038	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0038	0.024	0.0515
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0236	0.2781	0.6045
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.024	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0319	0.385	0.8256
Echinococcus granulosus	regulator of G protein signaling 3	0.0038	0.024	0.0523
Brugia malayi	A-kinase anchor protein 10, precursor	0.0038	0.024	0.0515
Entamoeba histolytica	hypothetical protein	0.0038	0.024	1
Schistosoma mansoni	hypothetical protein	0.0167	0.1892	0.4057
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.2682	0.2682
Echinococcus multilocularis	axis inhibition protein axin	0.0038	0.024	0.024
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Schistosoma mansoni	hypothetical protein	0.0167	0.1892	0.4057
Schistosoma mansoni	serine/threonine protein kinase	0.0039	0.0252	0.0541

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0056 uM	Inhibition of EGFR L858R/T970M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay	ChEMBL.	23930994
IC50 (binding)	= 0.023 uM	Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay	ChEMBL.	23930994
IC50 (binding)	= 0.77 uM	Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay	ChEMBL.	23930994

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: CHEMBL2426278

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 1788992