TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.514 | Formula: C26H29FN3NaO4
H donors: 3 H acceptors: 5 LogP: 4.08 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CNc1cccc(c1)c1nc(n(c1c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C.[Na+]
InChi: 1S/C26H30FN3O4.Na/c1-16(2)26-29-24(18-5-4-6-20(13-18)28-3)25(17-7-9-19(27)10-8-17)30(26)12-11-21(31)14-22(32)15-23(33)34;/h4-13,16,21-22,28,31-32H,14-15H2,1-3H3,(H,33,34);/q;+1/p-1/b12-11+;/t21-,22-;/m1./s1
InChiKey: NVCCLELSMCBHCD-OKULQAPRSA-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
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
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
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
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-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
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 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
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
Trypanosoma brucei gambiense	3-hydroxy-3-methylglutaryl-CoA reductase, 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
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 congolense	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 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

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
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0043	0.1472	0.1053
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Entamoeba histolytica	cysteine protease, putative	0.0043	0.1472	1
Echinococcus multilocularis	cysteine protease	0.0043	0.1472	0.1472
Echinococcus multilocularis	cathepsin L cysteine protease	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Plasmodium vivax	vivapain-2	0.0043	0.1472	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0043	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0043	0.1472	0.3813
Toxoplasma gondii	cathepsin CPL	0.0043	0.1472	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.3861	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.3197	0.3197
Onchocerca volvulus		0.0043	0.1472	1
Onchocerca volvulus		0.0043	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.3197	0.3197
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0468	0.0468
Schistosoma mansoni	cathepsin F (C01 family)	0.0043	0.1472	0.1472
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Echinococcus multilocularis	protein patched	0.0068	0.3197	0.3197
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0043	0.1472	1
Loa Loa (eye worm)	cysteine protease	0.0043	0.1472	0.1053
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	1	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3861	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.0468	0.0468
Echinococcus granulosus	cathepsin l1	0.0043	0.1472	0.1472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Plasmodium vivax	vivapain-2	0.0043	0.1472	1
Entamoeba histolytica	cysteine proteinase, putative	0.0043	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Echinococcus multilocularis	cathepsin L cysteine protease	0.0043	0.1472	0.1472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Echinococcus granulosus	cathepsin l1	0.0029	0.0468	0.0468
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3861	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Brugia malayi	cathepsin L-like precursor	0.0029	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Loa Loa (eye worm)	ctsf protein	0.0043	0.1472	0.1053
Onchocerca volvulus	Cathepsin L homolog	0.0043	0.1472	1
Entamoeba histolytica	cysteine proteinase, putative	0.0043	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0043	0.1472	0.1472
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.3197	0.3197
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0468	0.1213
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0043	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1472	0.1053
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0029	0.0468	0.0468
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0043	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0043	0.1472	0.1472
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0029	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Echinococcus multilocularis	cysteine protease	0.0043	0.1472	0.1472
Onchocerca volvulus		0.0043	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.3197	0.3197
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.1472	0.1472
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.3197	0.828
Schistosoma mansoni	cathepsin F (C01 family)	0.0043	0.1472	0.1472
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0043	0.1472	0.3813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Brugia malayi	Cathepsin L-like precursor	0.0043	0.1472	0.1472
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0043	0.1472	0.1053
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.3197	0.3197
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.3197	0.3197
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0043	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3197	0.2862
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Trypanosoma cruzi	cruzipain precursor, putative	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	1	1
Onchocerca volvulus		0.0043	0.1472	1
Brugia malayi	Papain family cysteine protease containing protein	0.0043	0.1472	0.1472
Loa Loa (eye worm)	fibroinase	0.0043	0.1472	0.1053
Onchocerca volvulus		0.0043	0.1472	1
Echinococcus multilocularis	protein dispatched 1	0.0068	0.3197	0.3197
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	1	0.5
Schistosoma mansoni	patched 1	0.0068	0.3197	0.3197
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.3861	1
Brugia malayi	CHE-14 protein	0.0068	0.3197	0.3197
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.1472	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0043	0.1472	0.3813
Onchocerca volvulus		0.0043	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0468	0.1213
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.0468	0.3182
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.3197	0.2862
Onchocerca volvulus		0.0043	0.1472	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.1472	0.1472
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0043	0.1472	0.3813
Onchocerca volvulus	Cathepsin L homolog	0.0043	0.1472	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)	ChEMBL.	8246233
IC50 (binding)	= 3 nM	Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)	ChEMBL.	8246233
logD (ADMET)	= -0.05	Partition coefficient (logD7.4)	ChEMBL.	8246233

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: CHEMBL431659

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 212124