TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.489 | Formula: C24H30O10
H donors: 4 H acceptors: 5 LogP: 1.75 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)C(=O)c1c(OCC)cc(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC
InChi: 1S/C24H30O10/c1-4-31-14-8-6-13(7-9-14)20(26)19-16(32-5-2)10-15(30-3)11-17(19)33-24-23(29)22(28)21(27)18(12-25)34-24/h6-11,18,21-25,27-29H,4-5,12H2,1-3H3/t18-,21-,22+,23-,24-/m1/s1
InChiKey: HSDONPSAHBDITQ-REXJZNOJSA-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	Receptor family ligand binding region containing protein	0.0464	0.0735	0.0892
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0464	0.0735	0.0699
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0013	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0464	0.0735	0.0699
Echinococcus granulosus	nmda type glutamate receptor	0.0464	0.0735	0.0699
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0005
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0013	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.413	0.6795	0.6782
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Schistosoma mansoni	hypothetical protein	0.08	0.1292	0.1367
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0042	0.0039	0.0037
Brugia malayi	metabotropic glutamate receptor type 2	0.2403	0.3941	0.4847
Brugia malayi	hypothetical protein	0.0028	0.0016	0.0003
Trypanosoma cruzi	extracellular receptor, putative	0.0464	0.0735	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0002	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0464	0.0735	0.0734
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0013	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0034	0.0032
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0464	0.0735	0.0734
Echinococcus granulosus	glutamate receptor 2	0.0464	0.0735	0.0699
Loa Loa (eye worm)	pax transcription factor protein 2	0.0505	0.0804	0.0802
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0464	0.0735	0.0699
Brugia malayi	Metabotropic glutamate receptor precursor.	0.4931	0.8117	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0002	0.139
Echinococcus multilocularis	glutamate receptor 2	0.0464	0.0735	0.0699
Loa Loa (eye worm)	hypothetical protein	0.08	0.1292	0.129
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0013	1
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Echinococcus granulosus	glutamate receptor 2	0.0464	0.0735	0.0699
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0016	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0016	1
Onchocerca volvulus		0.0464	0.0735	0.565
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0011
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0016	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.607	1	1
Loa Loa (eye worm)	glutamate receptor	0.194	0.3175	0.3173
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0064	0.0063
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0464	0.0735	0.0699
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0464	0.0735	0.0734
Loa Loa (eye worm)	glutamate receptor	0.4931	0.8117	0.8117
Echinococcus multilocularis	nmda type glutamate receptor	0.0464	0.0735	0.0699
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0464	0.0735	0.0892
Schistosoma mansoni	glutamate receptor NMDA	0.0464	0.0735	0.0762
Echinococcus granulosus	tyrosine kinase	0.0464	0.0735	0.0699
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0013	1
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0464	0.0735	0.565
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Loa Loa (eye worm)	hypothetical protein	0.1264	0.2058	0.2056
Echinococcus multilocularis	glutamate receptor 2	0.0464	0.0735	0.0699
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0464	0.0735	0.0699
Echinococcus granulosus	receptor type guanylyl cyclase	0.0464	0.0735	0.0699
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.1264	0.2058	0.2056
Entamoeba histolytica	hypothetical protein	0.0464	0.0735	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0005
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0013	1
Brugia malayi	Guanylyl cyclase protein 23	0.0464	0.0735	0.0892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0042	0.0039	0.0005
Schistosoma mansoni	tyrosine kinase	0.0464	0.0735	0.0762
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0034	0.0026
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0464	0.0735	0.0699
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0013	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.4467	0.7351	0.9055
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0464	0.0735	0.0699
Loa Loa (eye worm)	hypothetical protein	0.607	1	1
Echinococcus granulosus	GPCR family 3 C terminal	0.08	0.1292	0.1258
Schistosoma mansoni	protein kinase	0.0464	0.0735	0.0762
Leishmania major	hypothetical protein, conserved	0.0028	0.0016	0.0038
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0013	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0042	0.0039	0.0032
Echinococcus multilocularis	tyrosine kinase	0.0464	0.0735	0.0699
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0013	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0464	0.0735	0.0699
Schistosoma mansoni	metabotropic glutamate receptor	0.413	0.6795	0.7349
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0064	0.0064
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0464	0.0735	0.0699
Schistosoma mansoni	tyrosine kinase	0.0464	0.0735	0.0762
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.1264	0.2058	0.2056
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0011
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0016	0.5
Onchocerca volvulus	Poor gastrulation protein homolog	0.08	0.1292	1
Brugia malayi	Pax transcription factor protein 2	0.0505	0.0804	0.0976
Brugia malayi	hypothetical protein	0.0464	0.0735	0.0892
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0011
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0464	0.0735	0.0734
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0016	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0013	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0064	0.0063
Echinococcus multilocularis	GPCR, family 3, C terminal	0.08	0.1292	0.1258
Onchocerca volvulus		0.0464	0.0735	0.565
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0464	0.0735	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0016	0.0014
Echinococcus granulosus	metabotropic glutamate receptor 2	0.413	0.6795	0.6782
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Brugia malayi	Receptor family ligand binding region containing protein	0.1264	0.2058	0.2523
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0013	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0064	0.0064
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0464	0.0735	0.0699
Schistosoma mansoni	metabotropic glutamate receptor	0.2403	0.3941	0.4246
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.08	0.1292	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.08	0.1292	0.1578
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.5606	0.9234	1
Onchocerca volvulus		0.0505	0.0804	0.6187
Loa Loa (eye worm)	hypothetical protein	0.0464	0.0735	0.0734
Leishmania major	extracellular receptor, putative	0.0464	0.0735	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Cytotoxicity against human PC3 cells after 72 hrs by SRB assay	ChEMBL.	23044367

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: CHEMBL2159668

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1721038