Detailed information for compound 157912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.405 | Formula: C25H23FNNa2O6P
  • H donors: 1 H acceptors: 6 LogP: 2.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H](CP(=O)(OCc1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C1CC1)[O-])CC(=O)[O-].[Na+].[Na+]
  • InChi: 1S/C25H25FNO6P.2Na/c26-19-10-8-16(9-11-19)21-13-23(17-4-2-1-3-5-17)27-25(18-6-7-18)22(21)14-33-34(31,32)15-20(28)12-24(29)30;;/h1-5,8-11,13,18,20,28H,6-7,12,14-15H2,(H,29,30)(H,31,32);;/q;2*+1/p-2/t20-;;/m1../s1
  • InChiKey: XXLPHMGOSURCRF-FAVHNTAZSA-L  

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
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
Leishmania braziliensis 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A 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
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
Leishmania mexicana 3-hydroxy-3-methylglutaryl-CoA reductase, 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
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
Leishmania donovani 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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 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

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 fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.8672 0.8573
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.008 0.3941 0.4545
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.3807 0.0993
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.8672 0.8573
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.8672 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.8672 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0037 0.1558 0.1796
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.3281 0.2779
Echinococcus multilocularis protein patched 0.0068 0.3281 0.2779
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0037 0.1558 0.0928
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0164 0.8583 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0037 0.1558 0.1796
Echinococcus granulosus Protein patched homolog 1 0.0068 0.3281 0.2779
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.8672 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0037 0.1558 0.1796
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0037 0.1558 0.1796
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.3281 0.2779
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0037 0.1558 0.1796
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.008 0.3941 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0164 0.8583 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0037 0.1558 0.0674
Brugia malayi Cytochrome P450 family protein 0.0015 0.032 0.0369
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.3281 0.3783
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.8672 1
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.3281 0.2779
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.008 0.3941 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.8672 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0164 0.8583 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.3281 0.2933
Echinococcus multilocularis tumor protein p63 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.8672 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.032 0.0369
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.3281 0.2779
Schistosoma mansoni patched 1 0.0068 0.3281 0.2933
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1044 0.1204
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Treponema pallidum fructose-bisphosphate aldolase 0.0164 0.8583 0.5
Echinococcus multilocularis protein dispatched 1 0.0068 0.3281 0.2779
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.8672 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.3807 0.0993
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0164 0.8583 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0037 0.1558 0.0928
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.3807 0.0993
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.8672 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0037 0.1558 0.1796
Onchocerca volvulus 0.0028 0.1044 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.3281 0.3783
Brugia malayi CHE-14 protein 0.0068 0.3281 0.3783

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 29 nM The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase. ChEMBL. 1895299
IC50 (functional) = 29 nM The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase. ChEMBL. 1895299

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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