TDR Targets

Basic information

Technical information

TDR Targets ID: 271658
Name: 1-benzyl-1-hydroxy-3-[3-methoxy-2-propoxy-5-[ 5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl] urea
MW: 566.642 | Formula: C31H38N2O8
H donors: 2 H acceptors: 2 LogP: 4.57 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCOc1c(cc(cc1OC)C1CCC(O1)c1cc(OC)c(c(c1)OC)OC)NC(=O)N(Cc1ccccc1)O
InChi: 1S/C31H38N2O8/c1-6-14-40-29-23(32-31(34)33(35)19-20-10-8-7-9-11-20)15-21(16-26(29)36-2)24-12-13-25(41-24)22-17-27(37-3)30(39-5)28(18-22)38-4/h7-11,15-18,24-25,35H,6,12-14,19H2,1-5H3,(H,32,34)
InChiKey: GODQIDMDYBTWQN-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

1-benzyl-1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]phenyl]urea
1-benzyl-1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)-2-tetrahydrofuranyl]phenyl]urea
1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-(phenylmethyl)urea
1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]phenyl]-1-(phenylmethyl)urea
1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)-2-tetrahydrofuranyl]phenyl]-1-(phenylmethyl)urea
1-(benzyl)-1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]phenyl]urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	platelet-activating factor receptor	Starlite/ChEMBL	No references
Rattus norvegicus	Arachidonate 5-lipoxygenase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	g-protein coupled receptor	platelet-activating factor receptor	342 aa	302 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Aldose reductase	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Echinococcus multilocularis	aldo keto reductase	0.011	0.4948	0.4948
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Onchocerca volvulus		0.011	0.4948	0.5
Onchocerca volvulus		0.011	0.4948	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.011	0.4948	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Mycobacterium ulcerans	oxidoreductase	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Trypanosoma brucei	prostaglandin f synthase	0.011	0.4948	0.5
Leishmania major	aldo-keto reductase-like protein	0.011	0.4948	0.5
Loa Loa (eye worm)	oxidoreductase	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Onchocerca volvulus		0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Schistosoma mansoni	pol-related	0.011	0.4948	0.2415
Mycobacterium tuberculosis	Probable oxidoreductase	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Entamoeba histolytica	aldose reductase, putative	0.011	0.4948	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.011	0.4948	0.5
Onchocerca volvulus		0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Loa Loa (eye worm)	oxidoreductase	0.011	0.4948	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Onchocerca volvulus		0.011	0.4948	0.5
Loa Loa (eye worm)	oxidoreductase	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase	0.011	0.4948	0.4948
Onchocerca volvulus		0.011	0.4948	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase	0.011	0.4948	0.4948
Leishmania major	prostaglandin f synthase, putative	0.011	0.4948	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.011	0.4948	0.5
Trypanosoma cruzi	aldo-keto reductase	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.011	0.4948	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.011	0.4948	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Giardia lamblia	Aldose reductase	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase	0.011	0.4948	0.4948
Loa Loa (eye worm)	oxidoreductase	0.011	0.4948	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.011	0.4948	0.5
Echinococcus granulosus	hypothetical protein	0.011	0.4948	0.4948
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	1	1
Entamoeba histolytica	aldose reductase, putative	0.011	0.4948	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Schistosoma mansoni	aldo-keto reductase	0.011	0.4948	0.2415
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase	0.011	0.4948	0.4948
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.011	0.4948	0.4948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.011	0.4948	0.4948
Schistosoma mansoni	lipoxygenase	0.0142	1	1
Echinococcus granulosus	aldo keto reductase	0.011	0.4948	0.4948
Loa Loa (eye worm)	hypothetical protein	0.011	0.4948	0.5
Schistosoma mansoni	aldo-keto reductase	0.011	0.4948	0.2415
Toxoplasma gondii	aldose reductase, putative	0.011	0.4948	0.5
Entamoeba histolytica	aldose reductase, putative	0.011	0.4948	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.011	0.4948	0.5
Loa Loa (eye worm)	oxidoreductase	0.011	0.4948	0.5
Echinococcus multilocularis	aldo keto reductase	0.011	0.4948	0.4948

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 423 nM	In vitro affinity for human PAF receptor on platelet membranes using [3H]-PAF displacement.	ChEMBL.	No reference
IC50 (binding)	= 423 nM	In vitro affinity for human PAF receptor on platelet membranes using [3H]-PAF displacement.	ChEMBL.	No reference
IC50 (binding)	= 585 nM	In vitro affinity for human PAF receptor on platelet membranes using [3H]-PAF displacement.	ChEMBL.	No reference
IC50 (binding)	= 585 nM	In vitro affinity for human PAF receptor on platelet membranes using [3H]-PAF displacement.	ChEMBL.	No reference
IC50 (functional)	= 2.24 uM	In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukaemia) cells.	ChEMBL.	No reference
IC50 (functional)	= 2.24 uM	In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukaemia) cells.	ChEMBL.	No reference
IC50 (functional)	= 8 uM	In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukaemia) cells.	ChEMBL.	No reference
IC50 (functional)	= 8 uM	In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukaemia) cells.	ChEMBL.	No reference

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: CHEMBL160148
PubChem: 23214297

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 271658