TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.384 | Formula: C23H23FNNa2O5P
H donors: 1 H acceptors: 6 LogP: 2.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H](CP(=O)(C#Cc1c(nc(cc1c1ccc(cc1)F)C1CC1)C(C)C)[O-])CC(=O)[O-].[Na+].[Na+]
InChi: 1S/C23H25FNO5P.2Na/c1-14(2)23-19(9-10-31(29,30)13-18(26)11-22(27)28)20(12-21(25-23)16-3-4-16)15-5-7-17(24)8-6-15;;/h5-8,12,14,16,18,26H,3-4,11,13H2,1-2H3,(H,27,28)(H,29,30);;/q;2*+1/p-2/t18-;;/m1../s1
InChiKey: RCYNPPOUYUIZAP-JPKZNVRTSA-L

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 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
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
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 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
Trypanosoma congolense	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
Leishmania donovani	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
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

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
Schistosoma mansoni	peptidase Clp (S14 family)	0.0084	0.1362	0.2562
Echinococcus granulosus	peptidase Clp S14 family	0.0055	0.0522	0.1403
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0322	0.8274	0.8203
Echinococcus multilocularis	isocitrate dehydrogenase	0.0051	0.0395	0.106
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0051	0.0395	0.106
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0322	0.8274	0.8203
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0381	1	0.5
Schistosoma mansoni	hypothetical protein	0.0102	0.1884	0.3543
Echinococcus multilocularis	GPCR, family 2	0.0102	0.1884	0.5058
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1362	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2812	0.5289
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0051	0.0395	0.106
Schistosoma mansoni	hypothetical protein	0.0102	0.1884	0.3543
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0055	0.0522	1
Schistosoma mansoni	hypothetical protein	0.0102	0.1884	0.3543
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0051	0.0395	0.0742
Brugia malayi	latrophilin 2 splice variant baaae	0.022	0.5316	0.5124
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.3724	1
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.0901	0.242
Plasmodium falciparum	ataxin-2 like protein, putative	0.0082	0.1321	0.9578
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0102	0.1884	0.5058
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.3724	0.3466
Brugia malayi	RNA binding protein	0.0134	0.2812	0.2516
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.2812	0.2516
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0102	0.1884	0.5058
Loa Loa (eye worm)	hypothetical protein	0.0165	0.3724	0.3466
Brugia malayi	Probable ClpP-like protease	0.0084	0.1362	0.1007
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.3724	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.0901	0.242
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.1362	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0901	0.0527
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2812	0.5289
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.2812	0.2516
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0051	0.0395	0.106
Toxoplasma gondii	LsmAD domain-containing protein	0.0082	0.1321	0.9578
Brugia malayi	hypothetical protein	0.0053	0.0472	0.0081
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2812	0.5289
Loa Loa (eye worm)	hypothetical protein	0.0381	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1321	0.0964
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1177	1
Brugia malayi	TAR-binding protein	0.0134	0.2812	0.2516
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.0901	0.242
Schistosoma mansoni	hypothetical protein	0.022	0.5316	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0055	0.0522	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0102	0.1884	0.155
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2812	0.5289
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.1362	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1177	1
Brugia malayi	Latrophilin receptor protein 2	0.0102	0.1884	0.155
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.0901	0.242
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2812	0.5289
Echinococcus multilocularis	protein dispatched 1	0.0068	0.0901	0.242
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.2812	0.755
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1177	1
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.1177	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.0901	0.242
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.3724	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0322	0.8274	0.8203
Echinococcus multilocularis	protein patched	0.0068	0.0901	0.242
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0084	0.1362	0.3657
Loa Loa (eye worm)	hypothetical protein	0.022	0.5316	0.5124
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0084	0.1362	0.3657
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.3724	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.3724	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1884	0.155
Leishmania major	hypothetical protein, conserved	0.0082	0.1321	0.2782
Plasmodium vivax	ataxin-2 like protein, putative	0.0082	0.1321	0.9578
Trypanosoma brucei	PAB1-binding protein , putative	0.0082	0.1321	0.2782
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.3724	0.7005
Echinococcus granulosus	GPCR family 2	0.0102	0.1884	0.5058
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0051	0.0395	0.106
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0102	0.1884	0.5058
Trypanosoma cruzi	PAB1-binding protein , putative	0.0082	0.1321	0.2782
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0084	0.1362	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1362	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0082	0.1321	0.9578
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0901	0.0527
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1362	0.5
Loa Loa (eye worm)	RNA binding protein	0.0134	0.2812	0.2516
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.3724	1
Brugia malayi	hypothetical protein	0.0082	0.1321	0.0964
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0102	0.1884	0.5058
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0084	0.1362	1
Loa Loa (eye worm)	hypothetical protein	0.0322	0.8274	0.8203
Schistosoma mansoni	hypothetical protein	0.0102	0.1884	0.3543
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.0901	0.1695
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1362	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0082	0.1321	0.2782
Schistosoma mansoni	patched 1	0.0068	0.0901	0.1695
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.2812	0.2516
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0055	0.0522	0.1403
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.3724	1
Echinococcus granulosus	tar DNA binding protein	0.0134	0.2812	0.755
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0051	0.0395	0.106
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1362	0.5
Brugia malayi	CHE-14 protein	0.0068	0.0901	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1362	0.1007
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0102	0.1884	0.155

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 4.2 nM	In vitro for inhibition of rat HMG-CoA reductase.	ChEMBL.	1895299
IC50 (binding)	= 4.2 nM	In vitro for inhibition of rat HMG-CoA reductase.	ChEMBL.	1895299

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 155246