TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.497 | Formula: C23H32O6
H donors: 2 H acceptors: 5 LogP: 2.63 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](/C=C/C(=O)C[C@H](CC(=O)O)O)[C@H](C=C2)C)C
InChi: 1S/C23H32O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-11,14-15,18-20,22,25H,4-5,7,12-13H2,1-3H3,(H,26,27)/b11-10+/t14-,15-,18+,19-,20-,22-/m0/s1
InChiKey: LLGSEXKROFVKFM-OZNPVROVSA-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
Rattus norvegicus	HMG-CoA reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	Get druggable targets OG5_127955	All targets in OG5_127955
Trypanosoma brucei gambiense	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	Get druggable targets OG5_127955	All targets in OG5_127955
Leishmania mexicana	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Schistosoma japonicum	ko:K00021 3-hydroxy-3-methylglutaryl-CoA reductase [EC1.1.1.34], putative	Get druggable targets OG5_127955	All targets in OG5_127955
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	Get druggable targets OG5_127955	All targets in OG5_127955
Leishmania braziliensis	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Candida albicans	hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis)	Get druggable targets OG5_127955	All targets in OG5_127955
Leishmania infantum	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Candida albicans	hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis)	Get druggable targets OG5_127955	All targets in OG5_127955
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	Get druggable targets OG5_127955	All targets in OG5_127955
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	Get druggable targets OG5_127955	All targets in OG5_127955
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127955	All targets in OG5_127955
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	Get druggable targets OG5_127955	All targets in OG5_127955
Leishmania donovani	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	Get druggable targets OG5_127955	All targets in OG5_127955
Trypanosoma congolense	3-hydroxy-3-methylglutaryl-CoA reductase, putative	Get druggable targets OG5_127955	All targets in OG5_127955

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
Giardia lamblia	Ceramide glucosyltransferase	0.0112	0.1168	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0477	0.9112	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0518	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Echinococcus multilocularis	lysosomal alpha mannosidase	0.0082	0.0502	0.0334
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0081	0.0478	0.0478
Schistosoma mansoni	beta-galactosidase	0.0159	0.2176	0.2339
Echinococcus granulosus	lysosomal alpha glucosidase	0.0477	0.9112	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0077	0.0405	0.0238
Onchocerca volvulus		0.041	0.7666	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0358	0.652	0.652
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0204	0.0204
Schistosoma mansoni	ceramide glucosyltransferase	0.0248	0.4118	0.4642
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.2322	1
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.0216	0.343	0.3622
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0411	0.0411
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0081	0.0478	0.0478
Plasmodium falciparum	plasmepsin IV	0.0077	0.0405	1
Schistosoma mansoni	lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1)	0.0082	0.0502	0.0353
Echinococcus multilocularis	bile acid beta glucosidase	0.0216	0.343	0.3622
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0085	0.0573	0.0414
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.0478	0.2056
Echinococcus multilocularis	ceramide glucosyltransferase	0.0248	0.4118	0.4394
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0081	0.0478	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Echinococcus granulosus	bile acid beta glucosidase	0.0216	0.343	0.3622
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0411	0.0411
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Schistosoma mansoni	alpha glucosidase	0.0081	0.0478	0.0324
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.2322	0.2322
Brugia malayi	CHE-14 protein	0.0068	0.0204	0.0204
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0411	0.0411
Trypanosoma brucei	glucosidase, putative	0.0081	0.0478	0.2056
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.2322	0.2378
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.2322	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0081	0.0478	0.0478
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0477	0.9112	0.9112
Echinococcus granulosus	ceramide glucosyltransferase	0.0248	0.4118	0.4394
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0081	0.0478	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0405	0.0405
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0077	0.0405	0.0225
Trichomonas vaginalis	glucosylceramidase, putative	0.0358	0.652	0.652
Echinococcus granulosus	beta galactosidase	0.0159	0.2176	0.2214
Plasmodium vivax	plasmepsin IV, putative	0.0077	0.0405	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0077	0.0405	0.0238
Onchocerca volvulus	Glucosylceramidase homolog	0.034	0.6122	0.7986
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0077	0.0405	0.0238
Echinococcus multilocularis	beta galactosidase	0.0159	0.2176	0.2214
Brugia malayi	Ceramide glucosyltransferase	0.0248	0.4118	0.4118
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0081	0.0478	0.0478
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0204	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0146	0.19	0.19
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.0478	0.2056
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.2322	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0081	0.0478	0.0478
Schistosoma mansoni	alpha-glucosidase	0.0455	0.8634	1
Trypanosoma cruzi	lysosomal alpha-mannosidase precursor, putative	0.0082	0.0502	0.2161
Trypanosoma cruzi	lysosomal alpha-mannosidase precursor, putative	0.0082	0.0502	0.2161
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0085	0.0573	0.0438
Onchocerca volvulus		0.0085	0.0573	0.0748
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.2322	0.2378
Plasmodium falciparum	plasmepsin VI	0.0077	0.0405	1
Trypanosoma brucei	lysosomal alpha-mannosidase precursor, putative	0.0082	0.0502	0.2161
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0477	0.9112	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.2322	1
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Trichomonas vaginalis	alpha-glucosidase, putative	0.0081	0.0478	0.0478
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0077	0.0405	0.0405
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.2322	0.2513
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0085	0.0573	0.0573
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0204	0.0204
Trichomonas vaginalis	glucosylceramidase, putative	0.0518	1	1
Echinococcus granulosus	non lysosomal glucosylceramidase	0.0216	0.343	0.3622
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0216	0.343	0.3827
Loa Loa (eye worm)	hypothetical protein	0.0159	0.2176	0.2176
Echinococcus granulosus	lysosomal alpha mannosidase	0.0082	0.0502	0.0334
Trichomonas vaginalis	alpha-glucosidase, putative	0.0081	0.0478	0.0478
Trichomonas vaginalis	alpha-glucosidase, putative	0.0081	0.0478	0.0478
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Schistosoma mansoni	ceramide glucosyltransferase	0.0248	0.4118	0.4642
Trichomonas vaginalis	glucosylceramidase, putative	0.034	0.6122	0.6122
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.2322	0.5
Trypanosoma brucei	lysosomal alpha-mannosidase precursor, putative	0.0068	0.0208	0.0894
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0248	0.4118	0.5372
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0081	0.0478	1
Loa Loa (eye worm)	hypothetical protein	0.0165	0.2322	0.2322
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0081	0.0478	0.0307
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0077	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0573	0.0573
Leishmania major	alpha glucosidase II subunit, putative	0.0081	0.0478	0.2056
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0248	0.4118	0.4118
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0148	0.0148
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0081	0.0478	0.0478
Echinococcus granulosus	neutral alpha glucosidase AB	0.0081	0.0478	0.0307
Schistosoma mansoni	alpha-glucosidase	0.0455	0.8634	1
Plasmodium falciparum	plasmepsin I	0.0077	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0272	0.4645	0.4645
Plasmodium vivax	aspartyl proteinase, putative	0.0077	0.0405	1
Plasmodium falciparum	plasmepsin II	0.0077	0.0405	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0081	0.0478	0.0478
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0081	0.0478	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0077	0.0405	0.0225
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0477	0.9112	0.9112
Schistosoma mansoni	bile acid beta-glucosidase-related	0.0216	0.343	0.3827
Echinococcus granulosus	L aminoadipate semialdehyde	0.0085	0.0573	0.0414

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 630 nM	Inhibition of HMG-CoA reductase in rat liver microsomes	ChEMBL.	3656359
IC50 (binding)	= 630 nM	Inhibition of HMG-CoA reductase in rat liver microsomes	ChEMBL.	3656359

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 80185