TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 619.658 | Formula: C35H35FN3NaO5
H donors: 3 H acceptors: 6 LogP: 5.46 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.[Na+]
InChi: 1S/C35H36FN3O5.Na/c1-22(2)39-30(17-16-28(40)18-29(41)19-31(42)43)32(26-12-14-27(36)15-13-26)33(25-6-4-3-5-7-25)34(39)35(44)38-21-24-10-8-23(20-37)9-11-24;/h3-15,22,28-29,40-41H,16-19,21H2,1-2H3,(H,38,44)(H,42,43);/q;+1/p-1/t28-,29-;/m1./s1
InChiKey: NSDFDGFQKYYEIM-PQQSRXGVSA-M

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
Homo sapiens	3-hydroxy-3-methylglutaryl-CoA reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Leishmania infantum	3-hydroxy-3-methylglutaryl-CoA reductase, 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
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	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
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	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 cruzi	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
Loa Loa (eye worm)	hypothetical protein	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0281	0.3047	0.3047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Onchocerca volvulus		0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Entamoeba histolytica	cysteine protease, putative	0.0546	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0281	0.3047	0.3047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0281	0.3047	0.3047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0546	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0546	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Echinococcus granulosus	cathepsin l1	0.0546	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0365	0.5259	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Echinococcus granulosus	cathepsin L	0.0281	0.3047	0.3047
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0281	0.3047	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0365	0.5259	0.5259
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0546	1	1
Echinococcus granulosus	cathepsin l1	0.0365	0.5259	0.5259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0365	0.5259	0.5259
Loa Loa (eye worm)	fibroinase	0.0546	1	1
Plasmodium vivax	vivapain-2	0.0546	1	1
Onchocerca volvulus		0.0546	1	1
Schistosoma mansoni	cathepsin s	0.018	0.04	0.04
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0546	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.5259	0.5259
Onchocerca volvulus		0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0365	0.5259	0.5259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0365	0.5259	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0546	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.5259	0.5259
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0281	0.3047	0.3047
Echinococcus multilocularis	cysteine protease	0.0546	1	1
Loa Loa (eye worm)	cysteine protease	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0546	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.018	0.04	0.04
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.04	0.04
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0281	0.3047	0.3047
Brugia malayi	cathepsin F-like cysteine proteinase	0.018	0.04	0.04
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Onchocerca volvulus		0.0546	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0546	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.018	0.04	0.04
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0546	1	1
Onchocerca volvulus		0.0546	1	1
Echinococcus multilocularis	cathepsin L	0.0281	0.3047	0.3047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0365	0.5259	0.3182
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0365	0.5259	0.5259
Plasmodium vivax	vivapain-2	0.0546	1	1
Leishmania major	cathepsin L-like protease	0.0546	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.04	0.04
Echinococcus multilocularis	cysteine protease	0.0546	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0546	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0546	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0546	1	1
Loa Loa (eye worm)	ctsf protein	0.0546	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0546	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0365	0.5259	0.5259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0546	1	1
Brugia malayi	cathepsin L-like precursor	0.0365	0.5259	0.5259
Plasmodium vivax	vivapain-1	0.0281	0.3047	0.2757
Toxoplasma gondii	cathepsin CPL	0.0546	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3047	0.3047
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0281	0.3047	0.3047
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.018	0.04	0.04
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0546	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0546	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0546	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0281	0.3047	0.3047
Schistosoma mansoni	cathepsin F (C01 family)	0.0546	1	1
Echinococcus granulosus	cysteine protease	0.0281	0.3047	0.3047
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0546	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0546	1	1
Onchocerca volvulus		0.0546	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0281	0.3047	0.3047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3047	0.3047
Loa Loa (eye worm)	hypothetical protein	0.018	0.04	0.04
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0281	0.3047	0.3047
Plasmodium vivax	unspecified product	0.0281	0.3047	0.2757
Onchocerca volvulus		0.0546	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0546	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0546	1	1
Brugia malayi	Cathepsin L-like precursor	0.0365	0.5259	0.5259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0546	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.018	0.04	0.04
Brugia malayi	Cathepsin L-like precursor	0.018	0.04	0.04
Leishmania major	cathepsin L-like protease	0.0546	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0546	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0546	1	1
Plasmodium vivax	vivapain-3	0.0281	0.3047	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.0281	0.3047	0.3047

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 nM	Inhibition of HMG-CoA reductase	ChEMBL.	17574412
IC50 (binding)	= 0.2 nM	Inhibition of HMG-CoA reductase	ChEMBL.	17574412
IC50 (functional)	= 0.7 nM	Inhibition of cholesterol synthesis in rat hepatocyte	ChEMBL.	17574412
IC50 (functional)	= 650 nM	Inhibition of cholesterol synthesis in rat myocyte	ChEMBL.	17574412
Inhibition (functional)	= -47 %	Inhibition of acute cholesterol synthesis in mouse at 1 mg/kg	ChEMBL.	17574412
Inhibition (functional)	= -47 %	Inhibition of acute cholesterol synthesis in mouse at 1 mg/kg	ChEMBL.	17574412

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: CHEMBL400874

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 459304