Detailed information for compound 165765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.422 | Formula: C23H26FO5P
  • H donors: 3 H acceptors: 5 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](CP(=O)(C#Cc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
  • InChi: 1S/C23H26FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
  • InChiKey: BTPMHWXFDNQTPP-SFHVURJKSA-N  


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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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, 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
Leishmania infantum 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
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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) 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
Leishmania donovani 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
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 0.3859 1
Brugia malayi glutathione reductase 0.0065 0.2958 0.2958
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0068 0.3194 0.3194
Plasmodium falciparum glutathione reductase 0.0065 0.2958 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0065 0.2958 0.2958
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0065 0.2958 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.3194 0.0335
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.3194 0.3194
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.3194 0.3194
Trypanosoma brucei trypanothione reductase 0.0065 0.2958 0.2958
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.3194 0.3194
Treponema pallidum NADH oxidase 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.3859 1
Echinococcus multilocularis protein patched 0.0068 0.3194 0.3194
Toxoplasma gondii thioredoxin reductase 0.0065 0.2958 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 1 1
Leishmania major trypanothione reductase 0.0065 0.2958 0.2958
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.3194 0.3194
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 1 1
Plasmodium vivax glutathione reductase, putative 0.0065 0.2958 1
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.3194 0.3194
Brugia malayi CHE-14 protein 0.0068 0.3194 0.3194
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0022 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 1 1
Schistosoma mansoni patched 1 0.0068 0.3194 0.3194
Echinococcus multilocularis thioredoxin glutathione reductase 0.0065 0.2958 0.2958
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.3859 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0022 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0065 0.2958 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.3194 0.0335
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.3859 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 1 1
Brugia malayi Thioredoxin reductase 0.0065 0.2958 0.2958
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0065 0.2958 0.2958
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.3194 0.8278
Echinococcus granulosus Protein patched homolog 1 0.0068 0.3194 0.3194
Plasmodium falciparum thioredoxin reductase 0.0065 0.2958 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 0.0085 uM Inhibition of rat microsomal HMG-CoA reductase activity by 50% ChEMBL. 2231594
IC50 (binding) = 0.0085 uM Inhibition of rat microsomal HMG-CoA reductase activity by 50% ChEMBL. 2231594

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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