TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.39 | Formula: C19H23NO5
H donors: 0 H acceptors: 0 LogP: 3.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1OCCN(C1COc2c(O1)cccc2)C)OC
InChi: 1S/C19H23NO5/c1-20(18-13-24-14-7-4-5-8-15(14)25-18)11-12-23-19-16(21-2)9-6-10-17(19)22-3/h4-10,18H,11-13H2,1-3H3
InChiKey: RSJQXNYNQUMKSI-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

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
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0101	0.322	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0899	0.0899
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1152	0.1814
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0508	0.0508
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0101	0.322	1
Echinococcus granulosus	beta galactosidase	0.0093	0.2922	0.4633
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1308	0.1308
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0899	0.5
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0071	0.2093	0.3313
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0101	0.322	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0101	0.322	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0071	0.2093	0.2093
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0708	0.22
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1152	0.1814
Schistosoma mansoni	ap endonuclease	0.004	0.0899	0.1412
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1152	0.1814
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0781	0.1223
Echinococcus granulosus	mitogen activated protein kinase 3	0.0101	0.322	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0013	0.0013
Echinococcus granulosus	lamin dm0	0.0029	0.0508	0.0789
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1152	0.1814
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0013	0.0013
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1308	0.4061
Schistosoma mansoni	hypothetical protein	0.0036	0.0781	0.1223
Brugia malayi	intermediate filament protein	0.0029	0.0508	0.1578
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0899	1
Giardia lamblia	Kinase, CMGC MAPK	0.0101	0.322	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0101	0.322	0.322
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0899	0.1412
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0071	0.2093	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0101	0.322	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1152	0.1814
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0508	0.1578
Onchocerca volvulus		0.0029	0.0508	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1308	0.4061
Schistosoma mansoni	hypothetical protein	0.0183	0.6292	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0101	0.322	1
Schistosoma mansoni	hypothetical protein	0.0183	0.6292	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0071	0.2093	0.5144
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1152	0.1152
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0508	0.0508
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0101	0.322	0.5108
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0899	1
Onchocerca volvulus		0.0029	0.0508	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.0101	0.322	0.5108
Echinococcus multilocularis	lamin	0.0029	0.0508	0.0789
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.322	1
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.322	1
Echinococcus multilocularis	beta galactosidase	0.0093	0.2922	0.4633
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.322	1
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.0965	0.1516
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0101	0.322	1
Schistosoma mansoni	lamin	0.0029	0.0508	0.0789
Schistosoma mansoni	hypothetical protein	0.0034	0.0708	0.1108
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1152	0.3576
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0899	0.5
Schistosoma mansoni	lamin	0.0029	0.0508	0.0789
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0781	0.1223
Schistosoma mansoni	ap endonuclease	0.004	0.0899	0.1412
Loa Loa (eye worm)	hypothetical protein	0.005	0.1308	0.1308
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0781	0.1223
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0708	0.0708
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0071	0.2093	0.65
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0899	0.2793
Echinococcus multilocularis	lamin dm0	0.0029	0.0508	0.0789
Echinococcus multilocularis	musashi	0.0029	0.0508	0.0789
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0508	0.0508
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.2093	0.5144
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0101	0.322	1
Echinococcus granulosus	intermediate filament protein	0.0029	0.0508	0.0789
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.004	0.0899	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0488	0.0488
Echinococcus granulosus	lamin	0.0029	0.0508	0.0789
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1152	0.1814
Brugia malayi	hypothetical protein	0.0036	0.0781	0.2424
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.322	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.0899	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1152	0.1814
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0071	0.2093	0.3313
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0013	0.004
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0508	0.0789
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.322	0.5108
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0071	0.2093	0.3313
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.0965	0.1516
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0899	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2922	0.2922
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0013	0.004
Echinococcus granulosus	mitogen activated protein kinase	0.0101	0.322	0.5108
Echinococcus multilocularis	geminin	0.0183	0.6292	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.2093	0.5144
Brugia malayi	MAP kinase sur-1	0.0101	0.322	1
Trypanosoma brucei	protein kinase, putative	0.0101	0.322	1
Echinococcus granulosus	geminin	0.0183	0.6292	1
Schistosoma mansoni	beta-galactosidase	0.0093	0.2922	0.4633
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.2093	0.5144
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0899	0.0905

Activities

Activity type	Activity value	Assay description	Source	Reference
Hill coefficient (binding)	= 0.96	Hill coefficient value.	ChEMBL.	8098771
Ki (binding)	= 107 nM	Tested for binding affinity against dopamine receptor D3 expressed in Sf9 cells.	ChEMBL.	8098771

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: 152946

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 51216