TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.46 | Formula: C24H26O5
H donors: 0 H acceptors: 1 LogP: 4.95 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=C/2\CCC/C(=C\c3cc(OC)cc(c3)OC)/C2=O)cc(c1)OC
InChi: 1S/C24H26O5/c1-26-20-10-16(11-21(14-20)27-2)8-18-6-5-7-19(24(18)25)9-17-12-22(28-3)15-23(13-17)29-4/h8-15H,5-7H2,1-4H3/b18-8+,19-9+
InChiKey: LCTMHSXNDBNPAF-GCBPPVMSSA-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	Tyrosine-protein kinase transforming protein erbB, 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	IPR000494,EGF receptor, L domain,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 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 granulosus	melanoma receptor tyrosine 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
Loa Loa (eye worm)	TK/EGFR 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
Echinococcus granulosus	epidermal growth factor receptor	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	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 mansoni	tyrosine kinase	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
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
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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 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

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	guanine nucleotide binding protein G(s) subunit	0.0053	0.0035	0.0032
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0164	0.1281	0.2183
Schistosoma mansoni	cell division control protein 48 aaa family protein	0.0236	0.2094	0.3571
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.0086	0.0142
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	0.1463	0.4569
Echinococcus multilocularis	insulin receptor	0.0058	0.0086	0.0083
Chlamydia trachomatis	DNA gyrase subunit B	0.0701	0.732	1
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0241	0.2153	1
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.0527	0.0895
Schistosoma mansoni	tyrosine kinase	0.018	0.1463	0.2495
Brugia malayi	DNA topoisomerase III beta-1	0.005	0.0003	0.0009
Plasmodium vivax	DNA gyrase subunit B, putative	0.0701	0.732	1
Loa Loa (eye worm)	hypothetical protein	0.0335	0.3203	1
Schistosoma mansoni	tyrosine kinase	0.0058	0.0086	0.0142
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0405	0.3994	0.7225
Mycobacterium ulcerans	ATPase	0.0342	0.328	0.4479
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.0086	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0718	0.224
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0164	0.1281	0.3999
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0114	0.0718	0.1294
Mycobacterium ulcerans	DNA gyrase subunit B	0.0701	0.732	1
Plasmodium vivax	DNA topoisomerase II, putative	0.0164	0.1281	0.1747
Toxoplasma gondii	cell division protein CDC48CY	0.0571	0.5857	1
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0164	0.1281	0.2183
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0701	0.732	1
Giardia lamblia	AAA family ATPase	0.0342	0.328	1
Schistosoma mansoni	cell division control protein 48 aaa family protein	0.0542	0.5527	0.9436
Echinococcus multilocularis	geminin	0.017	0.1345	0.1342
Brugia malayi	DNA topoisomerase III	0.005	0.0003	0.0009
Trypanosoma cruzi	Valosin-containing protein, putative	0.0542	0.5527	1
Echinococcus granulosus	transitional endoplasmic reticulum atpase	0.0571	0.5857	1
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0164	0.1281	0.2183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0035	0.0055
Leishmania major	mitochondrial DNA topoisomerase II	0.0405	0.3994	0.7225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0035	0.0032
Plasmodium falciparum	DNA gyrase subunit B	0.0701	0.732	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0164	0.1281	0.2183
Entamoeba histolytica	transitional endoplasmic reticulum ATPase, putative	0.0542	0.5527	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0035	0.011
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0718	0.224
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0164	0.1281	0.2183
Echinococcus granulosus	geminin	0.017	0.1345	0.2292
Loa Loa (eye worm)	vesicle-fusing ATPase	0.0335	0.3203	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.0515	0.0876
Schistosoma mansoni	tyrosine kinase	0.0097	0.0527	0.0895
Schistosoma mansoni	hypothetical protein	0.017	0.1345	0.2292
Brugia malayi	transitional endoplasmic reticulum ATPase TER94, putative	0.0236	0.2094	0.6535
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.0086	0.0269
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0114	0.0718	0.1294
Plasmodium falciparum	cell division cycle protein 48 homologue, putative	0.0542	0.5527	0.7549
Echinococcus multilocularis		0.0056	0.0066	0.0063
Loa Loa (eye worm)	DNA topoisomerase III beta-1	0.005	0.0003	0.0009
Leishmania major	Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog	0.0542	0.5527	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.0527	0.0895
Toxoplasma gondii	transitional endoplasmic reticulum ATPase, putative	0.0342	0.328	0.5598
Trichomonas vaginalis	spermatogenesis associated factor, putative	0.0571	0.5857	1
Brugia malayi	Furin-like cysteine rich region family protein	0.018	0.1463	0.4569
Trypanosoma brucei	Valosin-containing protein	0.0542	0.5527	1
Echinococcus multilocularis	transitional endoplasmic reticulum atpase	0.0571	0.5857	0.5856
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0405	0.3994	0.6818
Trichomonas vaginalis	proteasome-activating nucleotidase, putative	0.0135	0.0957	0.1629
Schistosoma mansoni	hypothetical protein	0.017	0.1345	0.2292
Loa Loa (eye worm)	DNA topoisomerase III	0.005	0.0003	0.0009
Brugia malayi	Probable DNA topoisomerase II	0.0164	0.1281	0.3999
Plasmodium vivax	cell division cycle protein 48 homologue, putative	0.0542	0.5527	0.7549
Chlamydia trachomatis	DNA gyrase subunit B	0.046	0.4607	0.6292
Echinococcus multilocularis	epidermal growth factor receptor	0.018	0.1463	0.1461
Trypanosoma brucei	DNA topoisomerase ii	0.0405	0.3994	0.7225
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.0527	0.0524
Loa Loa (eye worm)	VCP protein	0.0236	0.2094	0.6535
Trichomonas vaginalis	26S protease regulatory subunit S10b, putative	0.0135	0.0957	0.1629
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0086	0.0269
Entamoeba histolytica	DNA topoisomerase II, putative	0.0164	0.1281	0.2314
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0701	0.732	1
Echinococcus multilocularis	transitional endoplasmic reticulum atpase	0.0236	0.2093	0.2091
Plasmodium falciparum	DNA topoisomerase 2	0.0164	0.1281	0.1747
Echinococcus granulosus	insulin receptor	0.0058	0.0086	0.0142
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0701	0.732	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0164	0.1281	0.3999
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0035	0.0055
Plasmodium vivax	cell division cycle ATPase, putative	0.0207	0.1763	0.2406
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0164	0.1281	0.2183
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0164	0.1281	0.3999
Giardia lamblia	DNA topoisomerase II	0.0142	0.1034	0.3146
Onchocerca volvulus	Transitional endoplasmic reticulum ATPase homolog	0.0571	0.5857	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0035	0.0055
Entamoeba histolytica	cdc48-like protein, putative	0.0542	0.5527	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0035	0.0055
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0405	0.3994	0.7225
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0114	0.0718	0.1294
Schistosoma mansoni	tyrosine kinase	0.0097	0.0527	0.0895
Brugia malayi	valosin containing protein	0.0335	0.3203	1
Brugia malayi	vesicle-fusing ATPase	0.0335	0.3203	1
Schistosoma mansoni	DNA topoisomerase II	0.0164	0.1281	0.2183
Schistosoma mansoni	tyrosine kinase	0.0058	0.0086	0.0142
Schistosoma mansoni	cell division control protein 48 aaa family protein	0.0571	0.5857	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0035	0.011
Brugia malayi	GRF zinc finger family protein	0.005	0.0003	0.0009
Schistosoma mansoni	tyrosine kinase	0.0096	0.0515	0.0876
Schistosoma mansoni	tyrosine kinase	0.0096	0.0515	0.0876
Toxoplasma gondii	cell division protein CDC48AP	0.0342	0.328	0.5598
Leishmania major	DNA topoisomerase ii	0.0114	0.0718	0.1294
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0164	0.1281	0.1279
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0035	0.0055
Echinococcus granulosus	epidermal growth factor receptor	0.018	0.1463	0.2495
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0114	0.0718	0.1294

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2080 nM	Time-Resolved Fluorescence Assay	BINDINGDB.	No reference
IC50 (binding)	= 2 uM	Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry	ChEMBL.	23245570
IC50 (functional)	= 8.56 uM	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	ChEMBL.	23245570

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23245570

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: CHEMBL2316157

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 1741762