Detailed information for compound 71236

Basic information

Technical information
  • TDR Targets ID: 71236
  • Name: 3-Hydroxy-3-Methyl-Glutaric Acid
  • MW: 162.141 | Formula: C6H10O5
  • H donors: 3 H acceptors: 5 LogP: -1.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(CC(=O)O)(O)C
  • InChi: 1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
  • InChiKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-hydroxy-3-methylpentanedioic acid
  • 3-hydroxy-3-methyl-pentanedioic acid
  • Meglutol
  • HMGA Proteins
  • 503-49-1
  • NSC 361411
  • Pentanedioic acid, 3-hydroxy-3-methyl-
  • CHEBI:16831
  • (S)-Meglutol
  • 3-Hydorxy-3-methylglutaric acid
  • C03761
  • Dicrotalic acid
  • beta-Hydroxy-beta-methylglutaric acid
  • GLUTARIC ACID, BETA-HYDROXY METHYL
  • H4392_SIGMA
  • (S)-3-Hydroxy-3-methylglutaric acid
  • D04897
  • Meglutol (USAN)
  • ACon1_000502
  • MEGxp0_001907
  • Lipoglutaren
  • NSC361411
  • Medroglutaric acid
  • 3-Hydroxy-3-methylglutaric acid
  • 4-03-00-01166 (Beilstein Handbook Reference)
  • BRN 1769194
  • CB 337
  • CB-337
  • EINECS 207-971-1
  • Glutaric acid, 3-hydroxy-3-methyl-
  • HMGA
  • MLS001066390
  • SMR000471861
  • Meglutol [USAN:INN]
  • Meglutolum [INN-Latin]

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
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
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
Trypanosoma brucei gambiense 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
Leishmania infantum 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
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
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 conserved hypothetical protein 0.171 0.4071 0.8733
Schistosoma mansoni niemann-pick C1 (NPC1) 0.171 0.4071 0.4071
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Brugia malayi CHE-14 protein 0.171 0.4071 0.4071
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0144 0.0135
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4153 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0812 0.1893 0.1893
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1948 0.465 1
Echinococcus granulosus sterol regulatory element binding protein 0.171 0.4071 0.4071
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.4153 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.4153 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0091 0.0144 0.0135
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0066 0.0082 0.0082
Toxoplasma gondii hypothetical protein 0.0066 0.0082 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0091 0.0144 0.0144
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Onchocerca volvulus 0.0032 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0091 0.0144 0.0144
Onchocerca volvulus 0.0032 0 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.171 0.4071 0.4071
Echinococcus multilocularis Niemann Pick C1 protein 0.171 0.4071 0.4071
Mycobacterium ulcerans putative regulatory protein 0.0066 0.0082 0.0082
Echinococcus multilocularis geminin 0.019 0.0383 0.0383
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Brugia malayi Muscleblind-like protein 0.0168 0.0328 0.0328
Schistosoma mansoni patched 1 0.171 0.4071 0.4071
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.4153 1 1
Schistosoma mansoni hypothetical protein 0.019 0.0383 0.0383
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1948 0.465 1
Echinococcus granulosus Niemann Pick C1 protein 0.171 0.4071 0.4071
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0066 0.0082 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.171 0.4071 0.4071
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Mycobacterium leprae conserved hypothetical protein 0.0066 0.0082 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0066 0.0082 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0812 0.1893 0.1893
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus multilocularis protein dispatched 1 0.171 0.4071 0.4071
Toxoplasma gondii GAF domain-containing protein 0.0066 0.0082 0.5
Echinococcus multilocularis muscleblind protein 1 0.0168 0.0328 0.0328
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1948 0.465 1
Loa Loa (eye worm) hypothetical protein 0.171 0.4071 0.4071
Loa Loa (eye worm) hypothetical protein 0.0168 0.0328 0.0328
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Onchocerca volvulus 0.0032 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0091 0.0144 0.0144
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.4153 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.4153 1 1
Toxoplasma gondii hypothetical protein 0.0066 0.0082 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Toxoplasma gondii hypothetical protein 0.0066 0.0082 0.5
Onchocerca volvulus 0.0032 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0091 0.0144 0.0135
Loa Loa (eye worm) hypothetical protein 0.0091 0.0144 0.0144
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0812 0.1893 0.1893
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1948 0.465 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4153 1 1
Schistosoma mansoni hypothetical protein 0.019 0.0383 0.0383
Mycobacterium ulcerans putative regulatory protein 0.0066 0.0082 0.0082
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.4153 1 1
Loa Loa (eye worm) hypothetical protein 0.0787 0.1831 0.1831
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0091 0.0144 0.0144
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Loa Loa (eye worm) hypothetical protein 0.0721 0.1671 0.1671
Echinococcus multilocularis muscleblind protein 0.0168 0.0328 0.0328
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus multilocularis protein patched 0.171 0.4071 0.4071
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0091 0.0144 0.0144
Plasmodium falciparum GAF domain-related protein, putative 0.0066 0.0082 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.0328 0.0328
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Onchocerca volvulus 0.0032 0 0.5
Echinococcus granulosus geminin 0.019 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.4153 1 1
Plasmodium vivax hypothetical protein, conserved 0.0066 0.0082 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0091 0.0144 0.0135
Echinococcus granulosus Protein patched homolog 1 0.171 0.4071 0.4071
Echinococcus granulosus muscleblind protein 0.0168 0.0328 0.0328
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0091 0.0144 0.0135

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -41.7 % Hypoglycemic activity in Swiss-Webster mouse assessed as change plasma glucose level at 250 mg/kg, ip after 4 hrs ChEMBL. 7595594
Activity (functional) = -21 % Hypoglycemic activity in Swiss-Webster mouse assessed as change plasma glucose level at 125 mg/kg, ip after 4 hrs ChEMBL. 7595594
Activity (functional) = 7.9 % Hypoglycemic activity in Swiss-Webster mouse assessed as change plasma glucose level at 62.5 mg/kg, ip after 4 hrs ChEMBL. 7595594
Activity (functional) = 11 % Antihypercholesterolemic activity in patient with familial hypercholesterolemia assessed as decrease in plasma cholesterol at 2250 mg/day in 3 divided doses for 8 weeks ChEMBL. 7595594
Activity (functional) = 13 % Antihypercholesterolemic activity in patient with familial hypercholesterolemia assessed as decrease in plasma cholesterol at 3000 mg/day in 3 divided doses for 8 weeks ChEMBL. 7595594
IC50 (binding) = 0.000004 M Inhibitory concentration against HMG-CoA reductase ChEMBL. 15686898
IC50 (binding) = 0.000004 M Inhibitory concentration against HMG-CoA reductase ChEMBL. 15686898
Inhibition (binding) = 0 In vitro inhibition of rat liver HMG-CoA reductase at concentration of 10e-3 M ChEMBL. 3989819
Inhibition (binding) = 0 % In vitro inhibition of rat liver HMG-CoA reductase at concentration of 10e-3 M ChEMBL. 3989819
Inhibition (functional) < 10 % Percent inhibition of [14C]-acetate incorporation into CO2, after incubation with rat liver slices at a concentration of 0.005 M ChEMBL. 6196482
Inhibition (functional) < 10 % Percent inhibition of [14C]-acetate incorporation into long-chain fatty acids, after incubation with rat liver slices, at a concentration of 0.005 M ChEMBL. 6196482
Inhibition (functional) = 12 % Percent inhibition of [14C]-acetate incorporation into cholesterol, after incubation with rat liver slices, at a concentration of 0.005 M ChEMBL. 6196482
Ki (binding) = 0.0000000235 M Inhibitory constant against HMG-CoA reductase ChEMBL. 15686898
Ki (binding) = 0.0000000235 M Inhibitory constant against HMG-CoA reductase ChEMBL. 15686898
LD50 (ADMET) = 3.23 g/Kg Acute toxicity in ip dosed mouse ChEMBL. 7595594
LD50 (ADMET) = 7.33 g/Kg Acute toxicity in po dosed mouse ChEMBL. 7595594

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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.