Detailed information for compound 501890

Basic information

Technical information
  • TDR Targets ID: 501890
  • Name: sodium (3R,5R)-7-[5-(benzylcarbamoyl)-1-(4-fl uorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-di hydroxyheptanoate
  • MW: 519.54 | Formula: C27H31FN3NaO5
  • H donors: 3 H acceptors: 6 LogP: 4.14 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCc1nn(c(c1C(C)C)C(=O)NCc1ccccc1)c1ccc(cc1)F.[Na+]
  • InChi: 1S/C27H32FN3O5.Na/c1-17(2)25-23(13-12-21(32)14-22(33)15-24(34)35)30-31(20-10-8-19(28)9-11-20)26(25)27(36)29-16-18-6-4-3-5-7-18;/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35);/q;+1/p-1/t21-,22-;/m1./s1
  • InChiKey: XNXIFFMYRRJWHI-HLUKFBSCSA-M  


Substructure search Similarity search

Network

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Synonyms

  • sodium (3R,5R)-7-[5-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-isopropyl-pyrazol-3-yl]-3,5-dihydroxy-heptanoate
  • sodium (3R,5R)-7-[5-[(benzylamino)-oxomethyl]-1-(4-fluorophenyl)-4-isopropyl-3-pyrazolyl]-3,5-dihydroxyheptanoate
  • sodium (3R,5R)-7-[1-(4-fluorophenyl)-5-(phenylmethylcarbamoyl)-4-propan-2-yl-pyrazol-3-yl]-3,5-dihydroxy-heptanoate
  • sodium (3R,5R)-7-[5-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-isopropyl-pyrazol-3-yl]-3,5-dihydroxy-enanthate

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 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 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
Echinococcus granulosus 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 infantum 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
Leishmania major 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
Trypanosoma brucei gambiense 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family 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
Leishmania donovani 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
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma congolense 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
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 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1027 1
Echinococcus multilocularis Protein lozenge 0.0065 0.076 0.1842
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.0832 0.0832
Echinococcus granulosus Protein patched homolog 1 0.0068 0.0832 0.2126
Brugia malayi hypothetical protein 0.0042 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0514 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.2829 1
Schistosoma mansoni lozenge 0.0065 0.076 0.1842
Onchocerca volvulus 0.0514 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.2829 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.0832 0.2126
Echinococcus multilocularis protein patched 0.0068 0.0832 0.2126
Loa Loa (eye worm) hypothetical protein 0.0514 1 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.2829 0.2829
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.2829 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.2829 0.2829
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.2829 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Brugia malayi CHE-14 protein 0.0068 0.0832 0.0832
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0068 0.0832 0.2126
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.2829 1
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.0832 0.2126
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.2829 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0832 0.0832
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.1027 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.0832 0.2126
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1027 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.0832 0.2126
Entamoeba histolytica hypothetical protein 0.0042 0.0293 1
Entamoeba histolytica hypothetical protein 0.0042 0.0293 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1027 1
Schistosoma mansoni patched 1 0.0068 0.0832 0.2126
Entamoeba histolytica hypothetical protein 0.0042 0.0293 1
Loa Loa (eye worm) runx1 0.0065 0.076 0.076
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.2829 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.0832 0.2126
Entamoeba histolytica hypothetical protein 0.0042 0.0293 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.2829 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 520 nM Inhibition of HMG-CoA redcutase in Sprague-Dawley rat liver microsomes ChEMBL. 18072721
IC50 (binding) = 520 nM Inhibition of HMG-CoA redcutase in Sprague-Dawley rat liver microsomes ChEMBL. 18072721

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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