TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.58 | Formula: C31H30N2O6
H donors: 1 H acceptors: 4 LogP: 5.4 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C[C@H]1CN(C[C@@H]1c1cccc(c1)OCCc1nc(oc1C)c1ccccc1)C(=O)Oc1ccccc1
InChi: 1S/C31H30N2O6/c1-21-28(32-30(38-21)22-9-4-2-5-10-22)15-16-37-26-14-8-11-23(17-26)27-20-33(19-24(27)18-29(34)35)31(36)39-25-12-6-3-7-13-25/h2-14,17,24,27H,15-16,18-20H2,1H3,(H,34,35)/t24-,27+/m0/s1
InChiKey: VXSVTNCTNBQEQS-RPLLCQBOSA-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	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR008946,Nuclear receptor, ligand-binding,domain-containing	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma japonicum	ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	Get druggable targets OG5_137778	All targets in OG5_137778

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor alpha	468 aa	397 aa	25.4 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	neuropeptide F receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.0027	0	0.5
Brugia malayi	GnHR receptor homolog	0.0027	0	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0027	0	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0027	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0027	0	0.5
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0027	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0027	0	0.5
Brugia malayi	AKH receptor	0.0027	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0027	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.022	0.4811	0.4811
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0027	0	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.022	0.4811	1
Echinococcus multilocularis	orexin receptor type 2	0.0027	0	0.5
Brugia malayi	Dopamine receptor protein 1	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Brugia malayi	G protein-coupled receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	putative neuropeptide receptor	0.0027	0	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0027	0	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0027	0	0.5
Brugia malayi	RE15519p	0.0027	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	g-protein coupled receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	G-protein coupled receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Brugia malayi	sulfakinin receptor protein	0.0027	0	0.5
Echinococcus granulosus	serotonin receptor	0.0027	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0027	0	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0027	0	0.5
Echinococcus granulosus	fmrfamide receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0027	0	0.5
Toxoplasma gondii	cathepsin CPC1	0.022	0.4811	1
Onchocerca volvulus		0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	hypothetical protein	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0027	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0027	0	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.022	0.4811	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0027	0	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	sex peptide receptor	0.0027	0	0.5
Echinococcus multilocularis	somatostatin receptor	0.0027	0	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.0027	0	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0027	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0027	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0027	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0027	0	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0027	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0027	0	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0027	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.022	0.4811	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0027	0	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0027	0	0.5
Echinococcus granulosus	sex peptide receptor	0.0027	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0027	0	0.5
Echinococcus granulosus	orexin receptor type 2	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	Serotonin receptor	0.0027	0	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.022	0.4811	1
Brugia malayi	G protein-coupled receptor F59B2.13	0.0027	0	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.022	0.4811	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.022	0.4811	1
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0027	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0027	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0027	0	0.5
Brugia malayi	larval opioid receptor	0.0027	0	0.5
Echinococcus granulosus	allatostatin A receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Brugia malayi	Melatonin receptor type 1A	0.0027	0	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0027	0	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0027	0	0.5
Brugia malayi	Dopamine receptor protein 2	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0027	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0027	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0136	0.2725	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0027	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0027	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0027	0	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Brugia malayi	ORL1-like opioid receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	Dopamine receptor	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0027	0	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0027	0	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0027	0	0.5
Brugia malayi	G-protein coupled receptor	0.0027	0	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0027	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0027	0	0.5
Brugia malayi	Serotonin receptor	0.0027	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	allatostatin A receptor	0.0027	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0027	0	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0027	0	0.5
Onchocerca volvulus		0.0027	0	0.5
Brugia malayi	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	somatostatin receptor	0.0027	0	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0027	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0027	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0027	0	0.5
Brugia malayi	neuropeptide F receptor	0.0027	0	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0027	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 11.7 uM	Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay	ChEMBL.	25686852
EC50 (binding)	= 14.6 uM	Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay	ChEMBL.	25686852
IC50 (binding)	= 1.82 uM	Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay	ChEMBL.	25686852
IC50 (binding)	> 10 uM	Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay	ChEMBL.	25686852
Intrinsic activity (binding)	= 17 %	Intrinsic activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells at 1 uM by luciferase reporter gene assay relative to 1 uM GW2331	ChEMBL.	25686852
Intrinsic activity (binding)	= 51 %	Intrinsic activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells at 1 uM by luciferase reporter gene assay relative to 1 uM rosiglitazone	ChEMBL.	25686852

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: CHEMBL3398433

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 1923953