Detailed information for compound 156708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.319 | Formula: C26H23FLi2NO5P
  • H donors: 1 H acceptors: 6 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](CP(=O)(C#Cc1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C(C)C)[O-])CC(=O)[O-].[Li+].[Li+]
  • InChi: 1S/C26H25FNO5P.2Li/c1-17(2)26-22(12-13-34(32,33)16-21(29)14-25(30)31)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19;;/h3-11,15,17,21,29H,14,16H2,1-2H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t21-;;/m1../s1
  • InChiKey: JQDSSLQOJGZRTP-GHVWMZMZSA-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 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
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
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
Loa Loa (eye worm) hypothetical 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
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
Leishmania mexicana 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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 major 3-hydroxy-3-methylglutaryl-CoA 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 brucei gambiense 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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0683 0.5781 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0307 0.1681 0.2909
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.0132 0.0229
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0307 0.1681 0.2909
Schistosoma mansoni hypothetical protein 0.0731 0.6307 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0132 0.0132
Brugia malayi Calcitonin receptor-like protein seb-1 0.107 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0683 0.5781 1
Schistosoma mansoni hypothetical protein 0.0339 0.2022 0.3206
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0307 0.1681 0.2666
Giardia lamblia Proteasome subunit beta type 2 0.0307 0.1681 0.2909
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.0132 0.0229
Brugia malayi Latrophilin receptor protein 2 0.0339 0.2022 0.2022
Schistosoma mansoni hypothetical protein 0.0339 0.2022 0.3206
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0683 0.5781 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0339 0.2022 0.3498
Plasmodium vivax proteasome subunit beta type-2, putative 0.0307 0.1681 0.2909
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0307 0.1681 0.2909
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0683 0.5781 0.9165
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0307 0.1681 0.2909
Echinococcus multilocularis proteasome (prosome, macropain) 0.0683 0.5781 1
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0307 0.1681 0.2909
Leishmania major proteasome beta 2 subunit, putative 0.0307 0.1681 0.2909
Echinococcus granulosus proteasome prosome macropain 0.0683 0.5781 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0683 0.5781 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0339 0.2022 0.2022
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0683 0.5781 1
Loa Loa (eye worm) hypothetical protein 0.107 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.0132 0.0229
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0307 0.1681 0.2909
Loa Loa (eye worm) proteasome subunit beta type 2 0.0307 0.1681 0.1681
Toxoplasma gondii proteasome subunit beta type, putative 0.0683 0.5781 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0683 0.5781 0.5781
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.0132 0.0229
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0683 0.5781 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.0132 0.0132
Plasmodium falciparum proteasome subunit beta type-5 0.0683 0.5781 1
Schistosoma mansoni hypothetical protein 0.0339 0.2022 0.3206
Brugia malayi Proteasome A-type and B-type family protein 0.0683 0.5781 0.5781
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0683 0.5781 0.5
Mycobacterium ulcerans proteasome PrcB 0.0683 0.5781 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0339 0.2022 0.3498
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.0132 0.0229
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0339 0.2022 0.3498
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.0132 0.021
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0307 0.1681 0.2909
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0339 0.2022 0.3498
Plasmodium vivax proteasome subunit beta type-5, putative 0.0683 0.5781 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0339 0.2022 0.2022
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0307 0.1681 0.2909
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0683 0.5781 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.107 1 1
Echinococcus granulosus GPCR family 2 0.0339 0.2022 0.3498
Echinococcus multilocularis GPCR, family 2 0.0339 0.2022 0.3498
Trypanosoma cruzi 20S proteasome subunit 0.0307 0.1681 0.2909
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.0132 0.0229
Loa Loa (eye worm) hypothetical protein 0.0731 0.6307 0.6307
Loa Loa (eye worm) hypothetical protein 0.0339 0.2022 0.2022
Brugia malayi latrophilin 2 splice variant baaae 0.0731 0.6307 0.6307
Schistosoma mansoni hypothetical protein 0.0339 0.2022 0.3206
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0307 0.1681 0.2909
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0683 0.5781 0.5
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0307 0.1681 0.2666
Brugia malayi proteasome subunit beta type 2 0.0307 0.1681 0.1681

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.47 MPK The compound was tested invivo for inhibition of Cholesterol Biosynthesis from [14C]- acetate in rat after intravenous administration. ChEMBL. 1895299
ED50 (functional) = 3.9 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) = 197 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in hepatocytes of rats. ChEMBL. 1895299
I 50 (functional) = 9300 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in human skin fibroblasts ChEMBL. 1895299
I50 (binding) = 62 nM In vitro for inhibition of rat HMG-CoA reductase. ChEMBL. 1895299
IC50 (binding) = 62 nM In vitro for inhibition of rat HMG-CoA reductase. ChEMBL. 1895299
IC50 (functional) = 9300 nM The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in human skin fibroblasts ChEMBL. 1895299
Selectivity (functional) = 47 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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