Detailed information for compound 158696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.345 | Formula: C27H25FLi2NO5P
  • H donors: 1 H acceptors: 6 LogP: 4.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H](CP(=O)(C#Cc1c(nc(c(c1c1ccc(cc1)F)C)c1ccccc1)C(C)C)[O-])CC(=O)[O-].[Li+].[Li+]
  • InChi: 1S/C27H27FNO5P.2Li/c1-17(2)26-23(13-14-35(33,34)16-22(30)15-24(31)32)25(19-9-11-21(28)12-10-19)18(3)27(29-26)20-7-5-4-6-8-20;;/h4-12,17,22,30H,15-16H2,1-3H3,(H,31,32)(H,33,34);;/q;2*+1/p-2/t22-;;/m1../s1
  • InChiKey: CLNMJPJAVHXJMI-GJICFQLNSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 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
Trypanosoma brucei gambiense 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
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
Leishmania braziliensis 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, 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 infantum 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
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 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.13 MPK The compound was tested invivo for inhibition of Cholesterol Biosynthesis from [14C]- acetate in rat after intravenous administration. ChEMBL. 1895299
ED50 (functional) = 3.1 MPK The compound was tested in vivo for inhibition of Cholesterol Biosynthesis from [14C]- acetate in rat after peroral administration. ChEMBL. 1895299
I 50 (functional) = 81 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in hepatocytes of rats. ChEMBL. 1895299
I 50 (functional) = 11300 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in human skin fibroblasts ChEMBL. 1895299
I50 (binding) = 4.5 nM In vitro for inhibition of rat HMG-CoA reductase. ChEMBL. 1895299
IC50 (binding) = 4.5 nM In vitro for inhibition of rat HMG-CoA reductase. ChEMBL. 1895299
IC50 (functional) = 11300 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in human skin fibroblasts ChEMBL. 1895299
Selectivity (functional) = 140 It is the ratio of I50 fibroblasts to that of I50 hepatocytes. ChEMBL. 1895299

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1895299

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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