TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.51 | Formula: C26H27N3O5
H donors: 2 H acceptors: 2 LogP: 4.01 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=C/c2n[nH]c(c2/C=C/C(=O)N)/C=C/c2ccc(c(c2)OC)OC)ccc1OC
InChi: 1S/C26H27N3O5/c1-31-22-12-7-17(15-24(22)33-3)5-10-20-19(9-14-26(27)30)21(29-28-20)11-6-18-8-13-23(32-2)25(16-18)34-4/h5-16H,1-4H3,(H2,27,30)(H,28,29)/b10-5+,11-6+,14-9+
InChiKey: PVXGEXLJWWICPC-MRWVPCFPSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0043	0.0836	0.2685
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0043	0.0836	0.2685
Giardia lamblia	High cysteine protein	0.0043	0.0836	0.5
Onchocerca volvulus	Neurogenic locus notch homolog	0.0043	0.0836	0.1043
Brugia malayi	GCC2 and GCC3 family protein	0.0043	0.0836	0.2685
Echinococcus multilocularis	neural cadherin	0.0043	0.0836	0.0768
Onchocerca volvulus		0.0043	0.0836	0.1043
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Onchocerca volvulus	Chorion peroxidase homolog	0.0133	0.2802	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0043	0.0836	0.0768
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Schistosoma mansoni	peroxidasin	0.0133	0.2802	0.2802
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0043	0.0836	0.0836
Brugia malayi	Delta serrate ligand family protein	0.0043	0.0836	0.2685
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Schistosoma mansoni	hypothetical protein	0.0463	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Schistosoma mansoni	septate junction protein	0.0043	0.0836	0.0836
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0059	0.5
Echinococcus granulosus	protein jagged 2	0.0043	0.0836	0.0768
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0288	0.0634
Loa Loa (eye worm)	blistered cuticle protein 3	0.0133	0.2802	1
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Echinococcus granulosus	neurogenic locus notch protein	0.0043	0.0836	0.0768
Brugia malayi	Cadherin domain containing protein	0.0043	0.0836	0.2685
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Loa Loa (eye worm)	hypothetical protein	0.0039	0.074	0.2318
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus granulosus	delta-like protein 1	0.0043	0.0836	0.0768
Echinococcus multilocularis	fibropellin Ia	0.0043	0.0836	0.0768
Onchocerca volvulus	Slit protein homolog	0.0043	0.0836	0.1043
Echinococcus multilocularis	dnaJ subfamily B	0.0463	1	1
Brugia malayi	Blistered cuticle protein 3	0.0133	0.2802	1
Loa Loa (eye worm)	animal heme peroxidase	0.0133	0.2802	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0059	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0133	0.2802	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Echinococcus granulosus	peroxidasin	0.0133	0.2802	0.2748
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Echinococcus granulosus	cpg binding protein	0.0034	0.0648	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0044
Schistosoma mansoni	peroxidasin	0.0133	0.2802	0.2802
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Loa Loa (eye worm)	Notch2	0.0043	0.0836	0.2677
Onchocerca volvulus	Peroxidase homolog	0.0133	0.2802	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1129	0.3769
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Brugia malayi	Animal haem peroxidase family protein	0.0133	0.2802	1
Schistosoma mansoni	cell polarity protein	0.0043	0.0836	0.0836
Echinococcus multilocularis	protein jagged 1	0.0043	0.0836	0.0768
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Onchocerca volvulus	Putative cubilin	0.0043	0.0836	0.1043
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0608	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0288	0.0215
Onchocerca volvulus		0.0043	0.0836	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0288	0.0644
Loa Loa (eye worm)	animal heme peroxidase	0.0133	0.2802	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0288	0.0215
Echinococcus multilocularis	protein jagged 2	0.0043	0.0836	0.0768
Echinococcus granulosus	neurogenic locus notch protein 4	0.0043	0.0836	0.0768
Onchocerca volvulus		0.0043	0.0836	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Schistosoma mansoni	laminin gamma-3 chain	0.0043	0.0836	0.0836
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.1129	0.3776
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0043	0.0836	0.0768
Echinococcus multilocularis	neurogenic locus notch protein	0.0043	0.0836	0.0768
Loa Loa (eye worm)	animal heme peroxidase	0.0133	0.2802	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0074	0.0074
Schistosoma mansoni	hypothetical protein	0.0043	0.0836	0.0836
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Echinococcus multilocularis	peroxidasin	0.0133	0.2802	0.2748
Echinococcus multilocularis	slit 2 protein	0.0043	0.0836	0.0768
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.1242	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0288	0.0215
Brugia malayi	Peroxidasin	0.0133	0.2802	1
Echinococcus granulosus	neurogenic locus protein delta	0.0043	0.0836	0.0768
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Brugia malayi	Calcium binding EGF domain containing protein	0.0043	0.0836	0.2685
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.1403	0.1403
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Loa Loa (eye worm)	notch protein	0.0043	0.0836	0.2677
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0288	0.0644
Echinococcus granulosus	neural cadherin	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus granulosus	neurogenic locus notch protein	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Onchocerca volvulus	Peroxidase homolog	0.0133	0.2802	1
Onchocerca volvulus	Dual oxidase homolog	0.0133	0.2802	1
Brugia malayi	Animal haem peroxidase family protein	0.0133	0.2802	1
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Brugia malayi	Animal haem peroxidase family protein	0.0133	0.2802	1
Echinococcus granulosus	protein jagged 1	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Schistosoma mansoni	hypothetical protein	0.0039	0.074	0.074
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus granulosus	GPCR family 2	0.0018	0.0288	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0043	0.0836	0.0768
Echinococcus granulosus	fibropellin Ia	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0043	0.0836	0.2685
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.1129	0.3776
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0288	0.0634
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0043	0.0836	0.1043
Onchocerca volvulus		0.0043	0.0836	0.1043
Onchocerca volvulus		0.0043	0.0836	0.1043
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Echinococcus multilocularis	cpg binding protein	0.0034	0.0648	0.0578
Loa Loa (eye worm)	animal heme peroxidase	0.0133	0.2802	1
Onchocerca volvulus	Peroxidasin homolog	0.0133	0.2802	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0288	0.0215
Echinococcus granulosus	slit 2 protein	0.0043	0.0836	0.0768
Brugia malayi	Muscle positioning protein 4	0.0043	0.0836	0.2685
Brugia malayi	notch-like transmembrane receptor	0.0043	0.0836	0.2685
Onchocerca volvulus		0.0133	0.2802	1
Onchocerca volvulus		0.0133	0.2802	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Echinococcus multilocularis	notch	0.0043	0.0836	0.0768
Trichomonas vaginalis	helicase, putative	0.0007	0.0059	0.5
Echinococcus multilocularis	protein jagged 1	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0288	0.0215
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0608	0.1825
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Onchocerca volvulus		0.0133	0.2802	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Echinococcus multilocularis	neurogenic locus protein delta	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2802	1
Echinococcus granulosus	protein jagged 2	0.0043	0.0836	0.0768
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.074	0.2326
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Schistosoma mansoni	notch	0.0043	0.0836	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Schistosoma mansoni	slit	0.0043	0.0836	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0059	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0133	0.2802	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0059	0.5
Echinococcus granulosus	protein jagged 1	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Schistosoma mansoni	cpg binding protein	0.0032	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Brugia malayi	Cadherin domain containing protein	0.0043	0.0836	0.2685
Brugia malayi	hypothetical protein	0.0133	0.2802	1
Echinococcus granulosus	notch	0.0043	0.0836	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0836	0.2677
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Echinococcus multilocularis	neurogenic locus notch protein	0.0043	0.0836	0.0768
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.1129	0.3769
Brugia malayi	EGF-like domain containing protein	0.0043	0.0836	0.2685
Brugia malayi	Animal haem peroxidase family protein	0.0133	0.2802	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 39.9 uM	Antiproliferative activity against human MCF7 cells after 72 hrs by MTS-PMS assay	ChEMBL.	19019687
IC50 (functional)	= 52.6 uM	Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS-PMS assay	ChEMBL.	19019687

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: CHEMBL518539

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1015240