TDR Targets

Basic information

Technical information

TDR Targets ID: 210227
Name: (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-propan-2-y l-3-pyridin-3-ylpyrrol-1-yl]ethyl]-4-hydroxyo xan-2-one
MW: 422.492 | Formula: C25H27FN2O3
H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1C[C@@H](CCn2c(cc(c2c2ccc(cc2)F)c2cccnc2)C(C)C)OC(=O)C1
InChi: 1S/C25H27FN2O3/c1-16(2)23-14-22(18-4-3-10-27-15-18)25(17-5-7-19(26)8-6-17)28(23)11-9-21-12-20(29)13-24(30)31-21/h3-8,10,14-16,20-21,29H,9,11-13H2,1-2H3/t20-,21-/m1/s1
InChiKey: JTECTVWAYXWKMC-NHCUHLMSSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-(3-pyridyl)pyrrol-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-(3-pyridyl)-1-pyrrolyl]ethyl]-4-hydroxy-2-tetrahydropyranone
(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-propan-2-yl-3-pyridin-3-yl-pyrrol-1-yl]ethyl]-4-hydroxy-oxan-2-one

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	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
Leishmania mexicana	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 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
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 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
Candida albicans	hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis)	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 mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	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 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
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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	jmjC domain containing protein	0.0032	0.0393	0.0393
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0085	0.4254	0.4254
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.3017	0.3017
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.3017	0.3017
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.1064	0.1064
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.3017	0.3017
Plasmodium falciparum	phd finger protein, putative	0.0026	0	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0054	0.1991	0.1991
Brugia malayi	jmjC domain containing protein	0.0085	0.4254	0.4254
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.1064	0.1064
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.1064	0.1064
Echinococcus granulosus	lysine specific demethylase 5A	0.0032	0.0393	0.0393
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	1	0.5
Echinococcus multilocularis	protein patched	0.0068	0.3017	0.3017
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0041	0.1064	0.1064
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.3017	0.3017
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0	0.5
Echinococcus multilocularis	protein dispatched 1	0.0068	0.3017	0.3017
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3699	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3699	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	1	1
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.3699	1
Plasmodium vivax	hypothetical protein, conserved	0.0026	0	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0036	0.0732	0.0732
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.3017	0.3017
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3699	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	1	0.5
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	1	0.5
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	1	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.1064	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1336	0.1336
Echinococcus multilocularis	jumonji domain containing protein	0.0036	0.0732	0.0732
Schistosoma mansoni	patched 1	0.0068	0.3017	0.3017
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.3017	0.3017
Schistosoma mansoni	jumonji domain containing protein	0.0068	0.2995	0.2995
Echinococcus multilocularis	lysine specific demethylase 5A	0.0032	0.0393	0.0393
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0041	0.1064	0.1064
Brugia malayi	CHE-14 protein	0.0068	0.3017	0.3017
Onchocerca volvulus	Alhambra homolog	0.0026	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.1064	0.1064
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0032	0.0393	0.0393
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.1064	0.1064
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.1064	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3017	0.3017
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0032	0.0393	0.0393
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.3017	0.3017
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0085	0.4254	0.4254
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0032	0.0393	0.0393

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.071 uM	Inhibition of HMG-CoA reductase activity in partially purified rat liver	ChEMBL.	1992137
IC50 (binding)	= 0.071 uM	Inhibition of HMG-CoA reductase activity in partially purified rat liver	ChEMBL.	1992137
Relative potency (functional)	= 9.4	Relative potency against HMG-CoA reductase activity in partially purified rat liver	ChEMBL.	1992137
Relative potency (functional)	= 9.4	Relative potency against HMG-CoA reductase activity in partially purified rat liver	ChEMBL.	1992137

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

ChEMBL: CHEMBL120949
PubChem: 14100425

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 210227