TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.363 | Formula: C18H22O7
H donors: 0 H acceptors: 2 LogP: 2.44 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCC[C@@H]1C[C@H]2[C@@H](O1)c1cc(OC)c(c(c1C(=O)O2)OC(=O)C)OC
InChi: 1S/C18H22O7/c1-5-6-10-7-13-15(24-10)11-8-12(21-3)16(22-4)17(23-9(2)19)14(11)18(20)25-13/h8,10,13,15H,5-7H2,1-4H3/t10-,13+,15+/m1/s1
InChiKey: GYPXYJUUIBLXBA-DGFSRKRXSA-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
Loa Loa (eye worm)	alpha amylase	0.00656587	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0116	0.5
Echinococcus granulosus	alpha glucosidase	0.00656587	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0029	0.0029
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Schistosoma mansoni	alpha-amylase	0.00656587	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0029	0.0177
Schistosoma mansoni	microtubule-associated protein tau	0.0796	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0029	0.0177
Mycobacterium ulcerans	trehalose synthase TreS	0.00656587	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0029	0.0029
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0126	0.0134
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0029	0.0029
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0029	0.0029
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0029	0.0029
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.00656587	0.5	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.014	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0116	0.0712
Schistosoma mansoni	alpha-amylase	0.0078	0.0866	0.0866
Schistosoma mansoni	alpha-amylase	0.00656587	0.5	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0228	0.1496
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0029	0.0029
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0029	0.0029
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0029	0.0029
Schistosoma mansoni	alpha-amylase	0.00656587	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0029	0.0029
Brugia malayi	1,4-alpha-glucan branching enzyme	0.0019	0.0116	0.0712
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0228	0.1496
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0029	0.0177
Toxoplasma gondii	alpha amylase, catalytic domain-containing protein	0.0019	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0078	0.0866	0.5309
Schistosoma mansoni	alpha-amylase	0.0078	0.0866	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0228	0.14
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0029	0.0029
Echinococcus multilocularis	geminin	0.0195	0.2366	0.2366
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0029	0.0177
Echinococcus multilocularis	alpha glucosidase	0.00656587	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0861
Echinococcus multilocularis	trehalose 6 phosphate hydrolase	0.0019	0.0116	0.0116
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Trichomonas vaginalis	amylase, putative	0.0019	0.0116	0.5
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0078	0.0866	0.5309
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0029	0.0177
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0029	0.0029
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0029	0.0177
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.1631	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0228	0.1496
Schistosoma mansoni	alpha-amylase	0.00656587	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0029	0.0177
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0029	0.0177
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Toxoplasma gondii	1,4-alpha-glucan-branching enzyme	0.0019	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0861
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0029	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0029	0.0177
Loa Loa (eye worm)	alpha amylase	0.00656587	0.5	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0228	0.1496
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.0078	0.0866	1
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.014	0.0324
Schistosoma mansoni	hypothetical protein	0.0019	0.0116	0.0116
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0126	0.0134
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0228	0.1496
Trichomonas vaginalis	starch branching enzyme II, putative	0.0019	0.0116	0.5
Trichomonas vaginalis	amylase, putative	0.0019	0.0116	0.5
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.00656587	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0029	0.0029
Schistosoma mansoni	alpha-amylase	0.00656587	0.5	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.00656587	0.5	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0228	0.14
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0228	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Echinococcus granulosus	trehalose 6 phosphate hydrolase	0.0019	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0861
Schistosoma mansoni	alpha-amylase	0.0078	0.0866	0.0866
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0029	0.0029
Schistosoma mansoni	hypothetical protein	0.0195	0.2366	0.2366
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.014	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0861
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0029	0.0029
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0228	0.1496
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0029	0.0177
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0029	0.0029
Loa Loa (eye worm)	alpha amylase	0.0078	0.0866	0.5309
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Echinococcus granulosus	alpha glucosidase	0.0078	0.0866	0.0866
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0228	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0029	0.0029
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.014	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0228	0.1496
Echinococcus granulosus	glucan 14 alpha branching enzyme 1	0.0019	0.0116	0.0116
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.00656587	0.5	0.5
Loa Loa (eye worm)	alpha amylase	0.0078	0.0866	0.5309
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0078	0.0866	1
Brugia malayi	MH2 domain containing protein	0.0138	0.1631	1
Giardia lamblia	1,4-alpha-glucan branching enzyme	0.0019	0.0116	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0029	0.0029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0029	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0228	0.14
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0029	0.0177
Onchocerca volvulus		0.0027	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0029	0.0177
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0029	0.0029
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0029	0.0177
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.014	0.0324
Echinococcus multilocularis	alpha glucosidase	0.0078	0.0866	0.0866
Schistosoma mansoni	alpha-amylase	0.0078	0.0866	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0029	0.0177
Toxoplasma gondii	Alpha-amylase AMY3, putative	0.0019	0.0116	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0029	0.0029
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.1631	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0029	0.0029
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0029	0.0177
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0861
Schistosoma mansoni	starch branching enzyme II	0.0019	0.0116	0.0116
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0029	0.0177
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0029	0.0177
Schistosoma mansoni	hypothetical protein	0.0195	0.2366	0.2366
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0029	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0228	0.1496
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0228	0.1496
Echinococcus granulosus	geminin	0.0195	0.2366	0.2366
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0126	0.0134
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Toxoplasma gondii	glycosyltransferase	0.0019	0.0116	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0228	0.14
Echinococcus multilocularis	microtubule associated protein 2	0.0796	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0029	0.0029
Trichomonas vaginalis	amylase, putative	0.0019	0.0116	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0029	0.0029
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.0078	0.0866	1
Brugia malayi	steroid hormone receptor	0.0012	0.0029	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0029	0.0177
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0228	0.5
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0029	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0029	0.0177
Schistosoma mansoni	coup transcription factor	0.0012	0.0029	0.0029
Brugia malayi	ecdysteroid receptor	0.0012	0.0029	0.0177
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0228	0.1496
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0029	0.0177
Brugia malayi	nuclear hormone receptor	0.0012	0.0029	0.0177
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0029	0.0029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0029	0.0177
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0029	0.0029
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0126	0.0134
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0228	0.1496
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0029	0.0029
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0029	0.0029
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0228	0.1496
Trichomonas vaginalis	amylase, putative	0.0019	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0228	0.14
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Schistosoma mansoni	alpha-amylase	0.0078	0.0866	0.0866
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0029	0.0029
Mycobacterium tuberculosis	Trehalose synthase TreS	0.00656587	0.5	0.5
Mycobacterium ulcerans	trehalose synthase TreS	0.0078	0.0866	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0029	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0228	0.14
Echinococcus multilocularis	glucan (1,4 alpha), branching enzyme 1	0.0019	0.0116	0.0116
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.00656587	0.5	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0228	0.1496
Trichomonas vaginalis	alpha-amylase, putative	0.0019	0.0116	0.5
Mycobacterium tuberculosis	Trehalose synthase TreS	0.0078	0.0866	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.82 uM	Antimalarial activity against multidrug-resistant Plasmodium falciparum K1	ChEMBL.	18774863

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		18774863

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: CHEMBL450504

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 950360