Detailed information for compound 159360

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.448 | Formula: C26H27FNNa2O5P
  • H donors: 1 H acceptors: 6 LogP: 3.81 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1nc(c2ccccc2)c(c(c1CCP(=O)(C[C@@H](CC(=O)[O-])O)[O-])c1ccc(cc1)F)C.[Na+].[Na+]
  • InChi: 1S/C26H29FNO5P.2Na/c1-3-23-22(13-14-34(32,33)16-21(29)15-24(30)31)25(18-9-11-20(27)12-10-18)17(2)26(28-23)19-7-5-4-6-8-19;;/h4-12,21,29H,3,13-16H2,1-2H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t21-;;/m1../s1
  • InChiKey: RQYDXORXRSMDHI-GHVWMZMZSA-L  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
Leishmania mexicana 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 cruzi 3-hydroxy-3-methylglutaryl-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
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 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 donovani 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
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 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, 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
Trypanosoma brucei gambiense 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 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.5038 0.5556
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1375 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0609 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.009 0.0099
Loa Loa (eye worm) hypothetical protein 0.0047 0.009 0.0099
Schistosoma mansoni patched 1 0.0068 0.0979 0.0979
Brugia malayi CHE-14 protein 0.0068 0.0979 0.108
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.5038 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.5038 1
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.009 0.0099
Schistosoma mansoni vesicular acetylcholine transporter 0.022 0.733 0.733
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.4803 0.5298
Loa Loa (eye worm) hypothetical protein 0.0262 0.9067 1
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.4803 0.5298
Echinococcus granulosus translocator protein 0.0262 0.9067 1
Brugia malayi hypothetical protein 0.0106 0.2551 0.2814
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.036 0.036
Brugia malayi mbt repeat family protein 0.0047 0.009 0.0099
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0262 0.9067 1
Onchocerca volvulus 0.0262 0.9067 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.036 0.0397
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.036 0.0397
Echinococcus multilocularis protein dispatched 1 0.0068 0.0979 0.108
Schistosoma mansoni alpha-glucosidase 0.0137 0.3875 0.3875
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0609 0.0672
Brugia malayi vesicular acetylcholine transporter unc-17 0.022 0.733 0.8085
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0262 0.9067 0.9067
Onchocerca volvulus 0.0137 0.3878 0.422
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.5038 0.5038
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.009 0.0099
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.0979 0.108
Echinococcus multilocularis protein patched 0.0068 0.0979 0.108
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.036 0.0397
Onchocerca volvulus 0.0262 0.9067 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0979 0.108
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.022 0.733 0.8085
Loa Loa (eye worm) hypothetical protein 0.0262 0.9067 1
Echinococcus granulosus Protein patched homolog 1 0.0068 0.0979 0.108
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.5038 0.5556
Loa Loa (eye worm) hypothetical protein 0.0262 0.9067 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0184 0.5828 0.6428
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.009 0.009
Onchocerca volvulus 0.0262 0.9067 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.5038 0.5556
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.0979 0.108
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.5038 0.5236
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.4803 0.5298
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.009 0.0099
Echinococcus multilocularis vesicular acetylcholine transporter 0.022 0.733 0.8085
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.022 0.733 0.8065
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1375 1
Loa Loa (eye worm) MBCTL1 0.0053 0.036 0.0397
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0609 0.0609
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.009 0.0099
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0184 0.5828 0.6428
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.5038 1
Leishmania major hypothetical protein, conserved 0.0137 0.3878 0.7382
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0137 0.3878 0.7382
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.0979 0.108
Echinococcus granulosus vesicular acetylcholine transporter 0.022 0.733 0.8085
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.0979 0.0979
Onchocerca volvulus 0.0262 0.9067 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.4803 0.5298
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.009 0.009
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.0979 0.108
Schistosoma mansoni alpha-glucosidase 0.0137 0.3875 0.3875
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.4803 0.5298
Loa Loa (eye worm) hypothetical protein 0.0262 0.9067 1
Brugia malayi TspO/MBR family protein 0.0262 0.9067 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1375 1
Onchocerca volvulus 0.0092 0.1993 0.212
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.5038 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0609 0.0672
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.1375 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.036 0.0397
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.036 0.0397
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.009 0.009
Brugia malayi mbt repeat family protein 0.0047 0.009 0.0099
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0609 0.0609
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.036 0.0397
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0609 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.0979 0.108
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.5038 0.5556
Echinococcus multilocularis translocator protein 0.0262 0.9067 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 79.8 nM In vitro for inhibition of rat HMG-CoA reductase. ChEMBL. 1895299
IC50 (binding) = 79.8 nM In vitro for inhibition of rat 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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