Detailed information for compound 501804

Basic information

Technical information
  • TDR Targets ID: 501804
  • Name: sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-me thoxyphenyl)methyl-methylcarbamoyl]-4-propan- 2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
  • MW: 563.593 | Formula: C29H35FN3NaO6
  • H donors: 2 H acceptors: 6 LogP: 4.3 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CN(C(=O)c1nn(c(c1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F)C.[Na+]
  • InChi: 1S/C29H36FN3O6.Na/c1-18(2)27-25(14-11-22(34)15-23(35)16-26(36)37)33(21-9-7-20(30)8-10-21)31-28(27)29(38)32(3)17-19-5-12-24(39-4)13-6-19;/h5-10,12-13,18,22-23,34-35H,11,14-17H2,1-4H3,(H,36,37);/q;+1/p-1/t22-,23-;/m1./s1
  • InChiKey: AMXYHNUJUYVAAB-OHIDFYLOSA-M  


Substructure search Similarity search

Network

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Synonyms

  • sodium (3R,5R)-7-[2-(4-fluorophenyl)-4-isopropyl-5-[(4-methoxyphenyl)methyl-methyl-carbamoyl]pyrazol-3-yl]-3,5-dihydroxy-heptanoate
  • sodium (3R,5R)-7-[2-(4-fluorophenyl)-4-isopropyl-5-[[(4-methoxyphenyl)methyl-methylamino]-oxomethyl]-3-pyrazolyl]-3,5-dihydroxyheptanoate
  • sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl-methyl-carbamoyl]-4-propan-2-yl-pyrazol-3-yl]-3,5-dihydroxy-heptanoate
  • sodium (3R,5R)-7-[2-(4-fluorophenyl)-4-isopropyl-5-[methyl(p-anisyl)carbamoyl]pyrazol-3-yl]-3,5-dihydroxy-enanthate
  • sodium (3R,5R)-7-[2-(4-fluorophenyl)-4-isopropyl-5-(methyl-p-anisyl-carbamoyl)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
Trypanosoma cruzi 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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A 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
Leishmania braziliensis 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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
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 gambiense 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
Trypanosoma brucei 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
Leishmania donovani 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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.0904 0.1237
Echinococcus granulosus choline O acetyltransferase 0.0195 0.316 0.9621
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0202 0.3284 0.5
Loa Loa (eye worm) N-myristoyltransferase 2 0.0202 0.3284 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.263 0.7548
Loa Loa (eye worm) hypothetical protein 0.0165 0.263 0.7593
Loa Loa (eye worm) choline O-acetyltransferase 0.0195 0.316 0.9542
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.263 0.7548
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.263 0.7548
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0052 0.0618 0.0186
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0202 0.3284 0.5
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0052 0.0618 0.0186
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1072 0.0708
Onchocerca volvulus 0.0052 0.0618 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.0904 0.2752
Trypanosoma brucei N-myristoyl transferase, putative 0.0202 0.3284 1
Loa Loa (eye worm) CBP-B 0.0073 0.0986 0.1539
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0052 0.0618 0.1883
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0052 0.0618 0.1883
Echinococcus granulosus CREB binding protein 0.0105 0.1553 0.473
Trypanosoma brucei N-myristoyltransferase 0.0202 0.3284 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0133 0.2053 0.483
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1072 0.0708
Trichomonas vaginalis N-myristoyl transferase, putative 0.0202 0.3284 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0171 0.2741 0.7963
Onchocerca volvulus 0.0052 0.0618 0.5
Brugia malayi Choline O-acetyltransferase 0.0195 0.316 0.9533
Brugia malayi N-myristoyltransferase 2 0.0202 0.3284 1
Echinococcus multilocularis protein dispatched 1 0.0068 0.0904 0.2752
Loa Loa (eye worm) hypothetical protein 0.0068 0.0904 0.1237
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1072 0.0708
Echinococcus granulosus CREB binding protein 0.0065 0.0841 0.2562
Echinococcus multilocularis CREB binding protein 0.0072 0.097 0.2952
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.263 0.8009
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.0904 0.2752
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0171 0.2741 0.7963
Leishmania major N-myristoyl transferase, putative 0.0202 0.3284 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0202 0.3284 1
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.058 1 0.5
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0202 0.3284 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.0904 0.107
Trypanosoma cruzi N-myristoyl transferase, putative 0.0202 0.3284 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0202 0.3284 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.263 0.7548
Brugia malayi TAZ zinc finger family protein 0.0105 0.1553 0.3508
Brugia malayi CHE-14 protein 0.0068 0.0904 0.107
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.0904 0.2752
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.263 0.7548
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0105 0.1553 0.3508
Echinococcus multilocularis choline O acetyltransferase 0.0195 0.316 0.9621
Loa Loa (eye worm) hypothetical protein 0.0195 0.316 0.9542
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.0904 0.2752
Echinococcus multilocularis protein patched 0.0068 0.0904 0.2752
Giardia lamblia CDC72 0.0202 0.3284 1
Schistosoma mansoni CREB-binding protein 2 0.0105 0.1553 0.3508
Trypanosoma cruzi N-myristoyl transferase, putative 0.0202 0.3284 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.263 0.7548
Loa Loa (eye worm) hypothetical protein 0.0171 0.2741 0.8001
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0171 0.2741 0.8346
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0171 0.2741 0.7963
Mycobacterium ulcerans naphthoate synthase 0.058 1 1
Onchocerca volvulus 0.0052 0.0618 0.5
Echinococcus granulosus Protein patched homolog 1 0.0068 0.0904 0.2752
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0171 0.2741 0.8346
Schistosoma mansoni patched 1 0.0068 0.0904 0.107
Brugia malayi Choline O-acetyltransferase 0.0195 0.316 0.9533
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.263 0.8009
Schistosoma mansoni N-myristoyltransferase 0.0202 0.3284 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0171 0.2741 0.7963
Schistosoma mansoni choline o-acyltransferase 0.0195 0.316 0.9533
Onchocerca volvulus 0.0052 0.0618 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.3 nM Inhibition of cholesterol synthesis in rat hepatocytes ChEMBL. 18072721
IC50 (binding) = 12 nM Inhibition of HMG-CoA redcutase in Sprague-Dawley rat liver microsomes ChEMBL. 18072721
IC50 (binding) = 12 nM Inhibition of HMG-CoA redcutase in Sprague-Dawley rat liver microsomes ChEMBL. 18072721
IC50 (functional) = 5800 nM Inhibition of cholesterol synthesis in rat L6 cells ChEMBL. 18072721
Inhibition (functional) = -57 % Inhibition of cholesterol synthesis in Goldern Syrian hamster blood at 10 mg/kg, po after 2 to 4 hrs relative to control 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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