TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.384 | Formula: C21H24FO5P
H donors: 3 H acceptors: 5 LogP: 2.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@@H](CP(=O)(/C=C\c1c(C)cc(cc1c1ccc(c(c1)C)F)C)O)O
InChi: 1S/C21H24FO5P/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-10,17,23H,11-12H2,1-3H3,(H,24,25)(H,26,27)/b7-6-/t17-/m0/s1
InChiKey: PZRJNNIVYSSRMG-TUYSUELWSA-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

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
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
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	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 brucei gambiense	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
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
Trypanosoma congolense	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
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-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
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
Trypanosoma brucei	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
Candida albicans	hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis)	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
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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0217	0.2684	1
Schistosoma mansoni	hypothetical protein	0.0217	0.2684	1
Leishmania major	hypothetical protein, conserved	0.0077	0.049	0.2625
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0077	0.049	0.2625
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0077	0.049	0.2625
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0077	0.049	0.2625
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.0345	0.0345
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0077	0.049	0.1827
Leishmania major	hypothetical protein, conserved	0.0077	0.049	0.2625
Chlamydia trachomatis	SWIB complex protein	0.0217	0.2684	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0217	0.2684	0.2833
Trypanosoma cruzi	WLM domain containing protein, putative	0.0077	0.049	0.2625
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.049	0.2625
Leishmania major	hypothetical protein, conserved	0.0077	0.049	0.2625
Echinococcus granulosus	SWI:SNF matrix associated	0.0217	0.2684	0.2684
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0494	0.0521
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0217	0.2684	1
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.1868	0.1868
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0077	0.049	0.049
Echinococcus granulosus	zinc finger protein Ran binding	0.0077	0.049	0.049
Brugia malayi	brahma associated protein 60 kDa	0.0217	0.2684	1
Onchocerca volvulus		0.0077	0.049	0.1827
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0217	0.2684	1
Schistosoma mansoni	zinc finger protein	0.0077	0.049	0.1827
Schistosoma mansoni	brg-1 associated factor	0.0217	0.2684	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.049	0.2625
Entamoeba histolytica	dual specificity protein phosphatase, putative	0.0651	0.9476	1
Chlamydia trachomatis	DNA topoisomerase I	0.0217	0.2684	0.5
Onchocerca volvulus		0.0077	0.049	0.1827
Onchocerca volvulus		0.0217	0.2684	1
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.0345	0.0345
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.049	0.2625
Plasmodium vivax	hypothetical protein, conserved	0.0217	0.2684	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0217	0.2684	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0077	0.049	0.2625
Schistosoma mansoni	patched 1	0.0068	0.0345	0.1285
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.1868	0.6959
Schistosoma mansoni	hypothetical protein	0.0217	0.2684	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0077	0.049	0.049
Brugia malayi	YY1-associated factor 2	0.0077	0.049	0.1827
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.1868	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0077	0.049	0.1827
Brugia malayi	brahma associated protein 60 kDa	0.0217	0.2684	1
Onchocerca volvulus		0.0077	0.049	0.1827
Echinococcus multilocularis	protein dispatched 1	0.0068	0.0345	0.0345
Schistosoma mansoni	cellular tumor antigen P53	0.01	0.0848	0.316
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0077	0.049	0.1827
Trichomonas vaginalis	pps1 dual specificty phosphatase, putative	0.0651	0.9476	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.049	0.1827
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0077	0.049	0.1827
Trypanosoma cruzi	WLM domain containing protein, putative	0.0077	0.049	0.2625
Loa Loa (eye worm)	hypothetical protein	0.0077	0.049	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0077	0.049	0.1827
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.0494	1
Schistosoma mansoni	hypothetical protein	0.0217	0.2684	1
Echinococcus granulosus	ring and YY1 binding protein	0.0077	0.049	0.049
Brugia malayi	CHE-14 protein	0.0068	0.0345	0.1285
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0217	0.2684	0.2684
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0217	0.2684	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0077	0.049	0.1827
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.0345	0.1285
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0345	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0345	0.1285
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.1868	0.5
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.1868	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0077	0.049	0.049
Schistosoma mansoni	RNA binding protein	0.0077	0.049	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0077	0.049	0.1827
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.1868	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.1868	0.1868
Leishmania major	hypothetical protein, conserved	0.0077	0.049	0.2625
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0494	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0165	0.1868	0.6959
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.1868	1
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.049	0.2625
Schistosoma mansoni	hypothetical protein	0.0077	0.049	0.1827
Onchocerca volvulus		0.0077	0.049	0.1827
Toxoplasma gondii	ran binding protein	0.0077	0.049	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0077	0.049	0.1827
Echinococcus multilocularis	zinc finger protein Ran binding	0.0077	0.049	0.049
Leishmania major	hypothetical protein, conserved	0.0077	0.049	0.2625
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.049	0.2625
Schistosoma mansoni	fusion	0.0077	0.049	0.1827
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0345	0.0364
Onchocerca volvulus		0.01	0.0848	0.316
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0077	0.049	0.1827
Echinococcus multilocularis	SWI:SNF matrix associated	0.0217	0.2684	0.2684
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0077	0.049	0.2625
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.1868	0.6959
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0077	0.049	0.1827
Echinococcus granulosus	Zinc finger RanBP2 type	0.0077	0.049	0.049
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0077	0.049	0.2625
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.0345	0.0345
Echinococcus multilocularis	tumor protein p63	0.0684	1	1
Loa Loa (eye worm)	brahma associated protein	0.0217	0.2684	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0077	0.049	0.1827
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.0345	0.0345
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0077	0.049	0.2625
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0217	0.2684	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0217	0.2684	0.2684
Loa Loa (eye worm)	hypothetical protein	0.01	0.0848	0.316
Echinococcus multilocularis	protein patched	0.0068	0.0345	0.0345
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0494	0.0521
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0217	0.2684	0.2684
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0217	0.2684	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0077	0.049	0.049
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.0345	0.0345
Echinococcus multilocularis	SWI:SNF matrix associated	0.0217	0.2684	0.2684

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 3 uM	Inhibition of rat microsomal HMG-CoA reductase activity by 50%	ChEMBL.	2231594
IC50 (binding)	= 3 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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Detailed information for compound 165277