Detailed information for compound 200835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.525 | Formula: C23H37NaO7
  • H donors: 3 H acceptors: 6 LogP: 3.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](C(=O)O[C@H]1C[C@H](O)C[C@H]2[C@H]1[C@@H](CC[C@@H](C[C@@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C.[Na+]
  • InChi: 1S/C23H38O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,13-20,22,24-26H,4,7-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,15-,16-,17+,18-,19-,20-,22-;/m0./s1
  • InChiKey: NCQOQKCVFAOKKI-PPEUQOGJSA-M  


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
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
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
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 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
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
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
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
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
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
Brugia malayi CHE-14 protein 0.0136 0.3773 0.3773
Brugia malayi Sodium:solute symporter family protein 0.0036 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0324 0.9806 0.9806
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0218 0.0498
Echinococcus multilocularis geminin 0.0158 0.4481 0.4481
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0136 0.3773 0.3773
Echinococcus granulosus serine protein kinase ATM 0.0025 0.0218 0.0218
Entamoeba histolytica hypothetical protein 0.0036 0.0578 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0036 0.0562 0.0562
Echinococcus multilocularis protein dispatched 1 0.0136 0.3773 0.3773
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.033 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0025 0.0218 0.0218
Entamoeba histolytica hypothetical protein 0.0036 0.0578 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0894 0.0894
Echinococcus multilocularis sterol regulatory element binding protein 0.0136 0.3773 0.3773
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0894 0.0894
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0894 0.0894
Schistosoma mansoni inositol transporter 0.0036 0.0562 0.0562
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.033 1 1
Schistosoma mansoni patched 1 0.0136 0.3773 0.3773
Loa Loa (eye worm) hypothetical protein 0.0136 0.3773 0.3773
Echinococcus multilocularis serine protein kinase ATM 0.0025 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.033 1 1
Echinococcus granulosus high affinity choline transporter 1 0.0324 0.9806 0.9806
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.3225 0.3225
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.033 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.3773 0.3773
Schistosoma mansoni hypothetical protein 0.0036 0.0578 0.0578
Brugia malayi hypothetical protein 0.0036 0.0578 0.0578
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0578 0.0578
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0894 0.0894
Schistosoma mansoni hypothetical protein 0.0158 0.4481 0.4481
Loa Loa (eye worm) hypothetical protein 0.0022 0.0106 0.0106
Entamoeba histolytica hypothetical protein 0.0036 0.0578 1
Entamoeba histolytica hypothetical protein 0.0025 0.0218 0.3776
Entamoeba histolytica hypothetical protein 0.0036 0.0578 1
Toxoplasma gondii FATC domain-containing protein 0.0025 0.0218 0.3886
Loa Loa (eye worm) hypothetical protein 0.0036 0.0562 0.0562
Brugia malayi GH02984p 0.0324 0.9806 0.9806
Echinococcus granulosus sodium:glucose cotransporter 0.0036 0.0562 0.0562
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0106 0.0106
Brugia malayi MH2 domain containing protein 0.0119 0.3225 0.3225
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0218 0.0218
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0036 0.0562 0.0562
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0.4381 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.033 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.033 1 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0036 0.0562 0.0562
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0578 0.0578
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0136 0.3773 0.3773
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.3225 0.3225
Echinococcus granulosus sodium:myo inositol cotransporter 0.0036 0.0562 0.0562
Echinococcus multilocularis solute carrier family 5 0.0036 0.0562 0.0562
Schistosoma mansoni inositol transporter 0.0036 0.0562 0.0562
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0894 0.0894
Echinococcus multilocularis high affinity choline transporter 1 0.0324 0.9806 0.9806
Echinococcus granulosus Protein patched homolog 1 0.0136 0.3773 0.3773
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0218 0.0218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0894 0.0894
Echinococcus granulosus geminin 0.0158 0.4481 0.4481
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0894 0.0894
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0894 0.0894
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.033 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0578 0.0578
Echinococcus granulosus solute carrier family 5 0.0036 0.0562 0.0562
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0036 0.0562 1
Echinococcus granulosus sterol regulatory element binding protein 0.0136 0.3773 0.3773
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.3773 0.8612
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.033 1 0.5
Schistosoma mansoni high-affinity choline transporter 0.0324 0.9806 0.9806
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0.4381 1
Schistosoma mansoni hypothetical protein 0.0158 0.4481 0.4481
Onchocerca volvulus 0.0036 0.0562 0.5
Schistosoma mansoni sodium/solute symporter 0.0036 0.0562 0.0562
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0894 0.0894
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.033 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0036 0.0562 0.0562
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0155 0.4381 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0025 0.0218 0.0218
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.3773 0.3773
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.0001 0.0001
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0036 0.0562 0.0562
Echinococcus multilocularis protein patched 0.0136 0.3773 0.3773
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.0001 0.0001
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0155 0.4381 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibitory activity of the compound against HMG-CoA reductase from rat liver microsomal preparation ChEMBL. 1527791
IC50 (binding) = 14 nM Inhibitory activity of the compound against HMG-CoA reductase from rat liver microsomal preparation ChEMBL. 1527791
IC50 (functional) = 2220 nM Concentration of the compound required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line ChEMBL. 1527791
IC50 (functional) = 2220 nM Concentration of the compound required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line ChEMBL. 1527791
IC50 (functional) = 7280 nM Concentration of the compound required to inhibit HMG-CoA reductase by 50% was determined in HES 9 cell line ChEMBL. 1527791

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

1 literature reference was collected for this gene.

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