TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.395 | Formula: C21H20N2O3
H donors: 1 H acceptors: 3 LogP: 3.21 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(ncnc2cc1OC)C#C[C@@](Cc1ccccc1)(O)C
InChi: 1S/C21H20N2O3/c1-21(24,13-15-7-5-4-6-8-15)10-9-17-16-11-19(25-2)20(26-3)12-18(16)23-14-22-17/h4-8,11-12,14,24H,13H2,1-3H3/t21-/m0/s1
InChiKey: DCFLKULIIIPJPN-NRFANRHFSA-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 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 multilocularis	epidermal growth factor receptor	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	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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	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
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	Receptor tyrosine-protein kinase erbB-2 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	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
Echinococcus multilocularis	epidermal growth factor receptor	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	expressed protein	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	Epidermal growth factor receptor 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
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

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Onchocerca volvulus		0.0111	0.4427	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0111	0.4427	0.4427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Echinococcus granulosus	epidermal growth factor receptor	0.018	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0074	0.1481	0.1389
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0074	0.1481	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0111	0.4427	1
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.1481	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Onchocerca volvulus		0.0111	0.4427	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0111	0.4427	0.4367
Schistosoma mansoni	cathepsin F (C01 family)	0.0111	0.4427	0.4367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.1481	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0111	0.4427	0.4345
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.0097	0.3299	0.3226
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0111	0.4427	0.4427
Echinococcus multilocularis	cathepsin L	0.0057	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1481	0.1356
Brugia malayi	Cathepsin L-like precursor	0.0074	0.1481	0.1389
Echinococcus multilocularis	epidermal growth factor receptor	0.018	1	1
Onchocerca volvulus		0.0111	0.4427	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.0145	0.0145
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.3217	0.3143
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1481	0.1356
Echinococcus multilocularis	cysteine protease	0.0111	0.4427	0.4427
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Echinococcus granulosus	cathepsin l1	0.0111	0.4427	0.4367
Schistosoma mansoni	tyrosine kinase	0.0058	0.0145	0.0039
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0111	0.4427	0.4367
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0111	0.4427	0.4427
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Toxoplasma gondii	cathepsin CPL	0.0111	0.4427	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Onchocerca volvulus		0.0111	0.4427	1
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Echinococcus multilocularis	insulin receptor	0.0058	0.0145	0.0145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.018	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0111	0.4427	0.4367
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.0145	0.0039
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.3299	0.3299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Brugia malayi	cathepsin L-like precursor	0.0074	0.1481	0.1389
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1481	0.1356
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0111	0.4427	0.4345
Onchocerca volvulus		0.0111	0.4427	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.3217	0.3143
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Echinococcus granulosus	cathepsin l1	0.0074	0.1481	0.1389
Entamoeba histolytica	cysteine protease, putative	0.0111	0.4427	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0111	0.4427	0.4427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.3217	0.3143
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Plasmodium vivax	vivapain-2	0.0111	0.4427	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0111	0.4427	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Entamoeba histolytica	cysteine proteinase, putative	0.0111	0.4427	1
Brugia malayi	Cathepsin L-like precursor	0.0111	0.4427	0.4367
Schistosoma mansoni	tyrosine kinase	0.0058	0.0145	0.0039
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.4427	1
Onchocerca volvulus	Cathepsin L homolog	0.0111	0.4427	1
Leishmania major	cysteine peptidase A (CPA)	0.0111	0.4427	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0111	0.4427	1
Loa Loa (eye worm)	ctsf protein	0.0111	0.4427	0.4345
Onchocerca volvulus	Cathepsin L homolog	0.0111	0.4427	1
Plasmodium vivax	vivapain-2	0.0111	0.4427	1
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Entamoeba histolytica	cysteine proteinase, putative	0.0111	0.4427	1
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0145	0.0039
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Echinococcus granulosus	insulin receptor	0.0058	0.0145	0.0039
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.3299	0.3226
Loa Loa (eye worm)	fibroinase	0.0111	0.4427	0.4345
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0111	0.4427	1
Brugia malayi	Papain family cysteine protease containing protein	0.0111	0.4427	0.4367
Onchocerca volvulus	Cathepsin F homolog	0.0111	0.4427	1
Brugia malayi	Cathepsin L-like precursor	0.0074	0.1481	0.1389
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.3299	0.3226
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Loa Loa (eye worm)	cysteine protease	0.0111	0.4427	0.4345
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0111	0.4427	1
Leishmania major	cathepsin L-like protease	0.0111	0.4427	0.5
Echinococcus multilocularis	cysteine protease	0.0111	0.4427	0.4427
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0111	0.4427	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.1481	0.3182
Onchocerca volvulus		0.0111	0.4427	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0074	0.1481	0.1389
Onchocerca volvulus		0.0111	0.4427	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0111	0.4427	1
Schistosoma mansoni	tyrosine kinase	0.0097	0.3299	0.3226
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0111	0.4427	0.4345

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9 nM	Inhibition of partially purified EGFR tyrosine kinase from human A431 cells	ChEMBL.	17869510

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: CHEMBL3085374

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 1817740