Detailed information for compound 310790

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.593 | Formula: C29H39FNa2O8
  • H donors: 3 H acceptors: 7 LogP: 6.35 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)COc1c(C(C)C)c(C(C)C)c(c(c1C(C)C)c1ccc(cc1)F)O.[O-]C(=O)C.[Na+].[Na+]
  • InChi: 1S/C27H37FO6.C2H4O2.2Na/c1-14(2)22-23(15(3)4)27(34-13-20(30)11-19(29)12-21(31)32)24(16(5)6)25(26(22)33)17-7-9-18(28)10-8-17;1-2(3)4;;/h7-10,14-16,19-20,29-30,33H,11-13H2,1-6H3,(H,31,32);1H3,(H,3,4);;/q;;2*+1/p-2/t19-,20+;;;/m1.../s1
  • InChiKey: ZEEXPLFIZFMTMI-SXFSLILVSA-L  


Substructure search Similarity search

Network

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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
Homo sapiens 3-hydroxy-3-methylglutaryl-CoA reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus hydroxymethylglutaryl coenzyme A 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
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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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
Trypanosoma brucei 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
Trypanosoma brucei gambiense 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.033 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.033 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.033 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.033 1 0.5
Loa Loa (eye worm) hypothetical protein 0.033 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.033 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.033 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.033 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0155 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.033 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -12 % Tested in vivo for hypocholesterolemic activity by measuring its ability to decrease serum total cholesterol, after oral administration of 5 mg/kg body wt. per day in normolipemic NZW rabbits ChEMBL. 1656041
IC50 (binding) = 4 nM In vitro inhibition of HMG-CoA reductase in solubilized rat liver. ChEMBL. 1656041
IC50 (binding) = 4 nM In vitro inhibition of HMG-CoA reductase in solubilized rat liver. ChEMBL. 1656041
IC50 (functional) = 4.1 nM Inhibition of the incorporation of sodium [14C]-acetate into cholesterol in HEP G2 cells. ChEMBL. 1656041
IC50 (functional) = 4.1 nM Inhibition of the incorporation of sodium [14C]-acetate into cholesterol in HEP G2 cells. ChEMBL. 1656041
IC50 (functional) = 6 uM In vitro inhibition of Cu2+ catalyzed LDL oxidation ChEMBL. 1656041
Inhibition (functional) < 10 % In vitro inhibition of microsomal lipid peroxidation at 10e-5 M conc. ChEMBL. 1656041
Relative potency (binding) = 171 Potency of the compound relative to mevinolin was determined with respect to IC50. Mevinolin was assigned a value of 100 ChEMBL. 1656041
Relative potency (functional) = 1200 Inhibition of HMG-CoA reductase compared to mevinolin. ChEMBL. 1656041
Relative potency (functional) << 0.1 Compound was tested for inhibition of microsomal lipid peroxidation and the potency relative to terbufucine was determined ChEMBL. 1656041
Relative potency (functional) = 2 Compound was tested for inhibition of Cu2+ catalyzed LDL oxidation and the potency relative to terbufucine was determined ChEMBL. 1656041
Relative potency (binding) = 171 Potency of the compound relative to mevinolin was determined with respect to IC50. Mevinolin was assigned a value of 100 ChEMBL. 1656041
Relative potency (functional) = 1200 Inhibition of HMG-CoA reductase compared to mevinolin. ChEMBL. 1656041

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

Bibliographic References

1 literature reference was collected for this gene.

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