TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.497 | Formula: C26H28O6
H donors: 3 H acceptors: 4 LogP: 6.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(O)cc(cc1CC=C(C)C)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O
InChi: 1S/C26H28O6/c1-14(2)6-8-16-10-17(11-22(30)25(16)31-5)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-13,27-28,30H,8-9H2,1-5H3
InChiKey: HOPYPXDRQYCVEL-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
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.1306	0.5421	0.5421
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0029	0.0031	0.0031
Leishmania major	dihydroorotate dehydrogenase	0.017	0.0627	1
Schistosoma mansoni	amine oxidase	0.0168	0.062	0.9865
Plasmodium falciparum	protoporphyrinogen oxidase	0.0168	0.062	0.1143
Entamoeba histolytica	heat shock transcription factor, putative	0.0121	0.0418	0.6511
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0168	0.062	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0061	0.0165	0.2248
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0066	0.0189	0.5
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0031	0.0031
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0029	0.0031	0.0033
Brugia malayi	hypothetical protein	0.0168	0.062	0.9877
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0418	0.6739
Echinococcus multilocularis		0.0168	0.062	0.1109
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0029	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0031	0.0496
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.017	0.0627	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0168	0.062	0.1143
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0168	0.062	0.062
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.1306	0.5421	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.1306	0.5421	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0031	0.0033
Mycobacterium ulcerans	monoamine oxidase	0.0168	0.062	0.062
Schistosoma mansoni	amine oxidase	0.0168	0.062	0.9865
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0066	0.0189	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0031	0.0031
Mycobacterium ulcerans	dehydrogenase	0.0168	0.062	0.062
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2391	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0061	0.0165	0.2659
Plasmodium vivax	hypothetical protein, conserved	0.0168	0.062	0.1143
Entamoeba histolytica	fatty acid elongase, putative	0.017	0.0625	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0168	0.062	0.9877
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0168	0.062	0.1109
Mycobacterium ulcerans	oxidoreductase	0.0168	0.062	0.062
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0168	0.062	0.1143
Entamoeba histolytica	fatty acid elongase, putative	0.017	0.0625	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0066	0.0189	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0168	0.062	0.9865
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0084	0.1354
Leishmania major	UDP-galactopyranose mutase	0.0168	0.062	0.9877
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0031	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0031	0.0031
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0031	0.0031
Entamoeba histolytica	fatty acid elongase, putative	0.017	0.0625	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.017	0.0627	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0031	0.0496
Plasmodium vivax	hypothetical protein, conserved	0.0168	0.062	0.1143
Brugia malayi	Zinc finger, C2H2 type family protein	0.0066	0.0189	0.2662
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.017	0.0627	1
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0168	0.062	0.1143
Plasmodium falciparum	dihydroorotate dehydrogenase	0.017	0.0627	0.1157
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.1306	0.5421	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0066	0.0189	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.017	0.0625	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0986	0.4068	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.017	0.0627	0.0675
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2223	0.9289	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0168	0.062	0.9833
Entamoeba histolytica	fatty acid elongase, putative	0.017	0.0625	1
Entamoeba histolytica	heat shock transcription factor, putative	0.0121	0.0418	0.6511
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0029	0.0031	0.0031
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0084	0.0892
Brugia malayi	SWIRM domain containing protein	0.0168	0.062	0.9877
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.1306	0.5421	0.5421
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0168	0.062	0.1143
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0168	0.062	0.9865
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0165	0.2659
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.017	0.0627	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.017	0.0627	0.0627
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.017	0.0627	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0168	0.062	0.1143
Onchocerca volvulus		0.0168	0.062	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0168	0.062	0.9877
Onchocerca volvulus	Heat shock factor protein 2 homolog	0.0121	0.0418	0.6569
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0029	0.0031	0.0031
Brugia malayi	HSF-type DNA-binding domain containing protein	0.0121	0.0418	0.6488
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.1306	0.5421	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.1306	0.5421	0.5836
Entamoeba histolytica	heat shock transcription factor, putative	0.0121	0.0418	0.6511
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0066	0.0189	0.2671
Schistosoma mansoni	dihydroorotate dehydrogenase	0.017	0.0627	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0168	0.062	0.1109
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.1306	0.5421	0.5421
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.017	0.0627	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0168	0.062	0.0667
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0066	0.0189	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.017	0.0627	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.017	0.0627	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0168	0.062	0.0667
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0168	0.062	0.9833
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0061	0.0165	0.2248
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0168	0.062	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0066	0.0189	0.5
Loa Loa (eye worm)	hypothetical protein	0.0168	0.062	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.017	0.0627	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 16.8 uM	Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by Griess reagent based assay	ChEMBL.	24963714

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	24963714

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: CHEMBL3314706

Bibliographic References

No literature references available for this target.

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Detailed information for compound 919241