TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.846 | Formula: C21H19ClFN3O2
H donors: 2 H acceptors: 3 LogP: 5.18 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=C=CCCCCOc1cc2c(ncnc2cc1O)Nc1ccc(c(c1)Cl)F
InChi: 1S/C21H19ClFN3O2/c1-2-3-4-5-6-9-28-20-11-15-18(12-19(20)27)24-13-25-21(15)26-14-7-8-17(23)16(22)10-14/h3,7-8,10-13,27H,1,4-6,9H2,(H,24,25,26)
InChiKey: QKSLQDKGPPYGOY-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	epidermal growth factor receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 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
Echinococcus granulosus	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 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	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	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	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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		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
Loa Loa (eye worm)	TK/EGFR protein 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 japonicum	hypothetical protein	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	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 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

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
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0027	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0503	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0027	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2955	0.2936
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0503	0.0477
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2955	0.2936
Echinococcus multilocularis		0.0056	0.226	0.2239
Loa Loa (eye worm)	RNA binding protein	0.0067	0.2955	0.2936
Schistosoma mansoni	tyrosine kinase	0.0058	0.2373	0.2352
Schistosoma mansoni	tyrosine kinase	0.0096	0.475	0.4736
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.2093	0.2072
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0503	0.0477
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.2955	0.2936
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.4813	0.4799
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.2093	0.2072
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0027	0.5
Schistosoma mansoni	tyrosine kinase	0.0058	0.2373	0.2352
Echinococcus granulosus	epidermal growth factor receptor	0.018	1	1
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.007	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0503	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.2373	0.2352
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0503	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.2373	0.2352
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.2955	0.2936
Schistosoma mansoni	tyrosine kinase	0.018	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.4813	0.4799
Echinococcus multilocularis	epidermal growth factor receptor	0.018	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0027	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0503	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0503	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0027	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2955	0.2936
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.4813	0.4799
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0027	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.2093	0.2072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2093	0.2072
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.2955	0.2936
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0503	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.2093	0.2072
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0503	1
Echinococcus granulosus	insulin receptor	0.0058	0.2373	0.2352
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0503	1
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0027	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0503	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2093	0.2072
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0027	0.0539
Schistosoma mansoni	tyrosine kinase	0.0097	0.4813	0.4799
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0503	0.0477
Onchocerca volvulus		0.0028	0.0503	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0503	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2955	0.2936
Echinococcus granulosus	tar DNA binding protein	0.0067	0.2955	0.2936
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0027	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0503	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.2093	0.2072
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0503	0.0477
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.007	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0503	1
Brugia malayi	Protein kinase domain containing protein	0.0058	0.2373	0.2352
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2955	0.2936
Schistosoma mansoni	tyrosine kinase	0.0097	0.4813	0.4799
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0503	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.007	0.0043
Brugia malayi	TAR-binding protein	0.0067	0.2955	0.2936
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.007	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0021	0.007	0.0043
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.007	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.2373	0.2352
Toxoplasma gondii	exonuclease III APE	0.002	0.0027	0.5
Brugia malayi	RNA binding protein	0.0067	0.2955	0.2936
Loa Loa (eye worm)	hypothetical protein	0.0021	0.007	0.0043
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2093	0.2072
Loa Loa (eye worm)	hypothetical protein	0.0021	0.007	0.0043
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0503	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0503	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0503	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0503	0.0477
Echinococcus multilocularis	insulin receptor	0.0058	0.2373	0.2352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.2093	0.2072
Schistosoma mansoni	tyrosine kinase	0.0096	0.475	0.4736
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.007	0.0899
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.007	0.139
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0503	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0503	0.0477
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.2955	0.2936
Schistosoma mansoni	tyrosine kinase	0.0096	0.475	0.4736
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0503	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 65.5 nM	Inhibition of recombinant EGFR by ELISA	ChEMBL.	19969465
Inhibition (binding)		Inhibition of EGF-induced EGFR phosphorylation in human A431 cells pretreated for 5 hrs followed by media washout and EGF-stimulation by immunoblot analysis	ChEMBL.	19969465

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: CHEMBL591040

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 1089490