TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 720.017 | Formula: C43H45NO3S3
H donors: 1 H acceptors: 3 LogP: 11.59 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1C[C@@H](/C=C/c2cnc3c(c2Sc2ccc(cc2)C(C)C)cc(c(c3)Sc2ccc(cc2)C(C)C)Sc2ccc(cc2)C(C)C)OC(=O)C1
InChi: 1S/C43H45NO3S3/c1-26(2)29-8-15-35(16-9-29)48-40-23-38-39(24-41(40)49-36-17-10-30(11-18-36)27(3)4)44-25-32(7-14-34-21-33(45)22-42(46)47-34)43(38)50-37-19-12-31(13-20-37)28(5)6/h7-20,23-28,33-34,45H,21-22H2,1-6H3/b14-7+/t33-,34-/m1/s1
InChiKey: HESZPUZSUXGERN-RVCFWTDHSA-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
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
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	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 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
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
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
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
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A 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 infantum	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 mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	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
Candida albicans	hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis)	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
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.1036	0.411
Echinococcus granulosus	c src tyrosine kinase	0.0062	0.0691	0.0803
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1036	0.1767
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.3004	0.3493
Echinococcus multilocularis	Furin 1	0.0069	0.0837	0.0973
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0218	0.4193	0.4875
Schistosoma mansoni	tyrosine kinase	0.0088	0.1274	0.1481
Loa Loa (eye worm)	SRC-1	0.0088	0.1274	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0823	0.1303
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.0823	0.0956
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Brugia malayi	CHE-14 protein	0.0068	0.0823	0.0454
Brugia malayi	celfurPC protein	0.0234	0.4558	0.4339
Brugia malayi	neuroendocrine convertase 1 precursor	0.0183	0.3396	0.313
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.0823	0.0956
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0088	0.1274	0.1481
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.0823	0.0956
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.3004	0.5
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.3004	0.2723
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1036	0.1767
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0177	0.3261	1
Onchocerca volvulus		0.0049	0.0386	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0108	0.1719	0.1999
Echinococcus multilocularis	protein patched	0.0068	0.0823	0.0956
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0075	0.0969	0.1127
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.0823	0.0956
Echinococcus multilocularis	protein dispatched 1	0.0068	0.0823	0.0956
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Echinococcus multilocularis	neuroendocrine convertase 2	0.0183	0.3396	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0291	0.582	1
Echinococcus multilocularis	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.0823	0.0956
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0823	0.0979
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.3004	1
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0177	0.3261	0.3791
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.1036	0.1767
Schistosoma mansoni	furin-1 (S08 family)	0.0126	0.2134	0.2481
Echinococcus multilocularis	dnaJ subfamily B	0.0415	0.8601	1
Schistosoma mansoni	tyrosine kinase	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0075	0.0969	0.1127
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0823	0.1303
Loa Loa (eye worm)	TK/ABL protein kinase	0.0218	0.4193	0.7168
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.3004	0.3493
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0088	0.1274	0.1481
Loa Loa (eye worm)	TK protein kinase	0.0075	0.0969	0.1558
Brugia malayi	Tyrosine-protein kinase abl-1	0.0108	0.1719	0.1387
Echinococcus granulosus	tyrosine kinase	0.0075	0.0969	0.1127
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0075	0.0969	0.1127
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.3004	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0183	0.3396	0.3948
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.3004	0.3493
Schistosoma mansoni	hypothetical protein	0.0056	0.0558	0.0649
Brugia malayi	protein-tyrosine kinase	0.0075	0.0969	0.0606
Loa Loa (eye worm)	TK protein kinase	0.0061	0.0657	0.1015
Echinococcus multilocularis	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Loa Loa (eye worm)	SH2 domain-containing protein	0.0045	0.0299	0.0391
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0177	0.3261	0.3791
Brugia malayi	SRC-1	0.0088	0.1274	0.0923
Schistosoma mansoni	tyrosine kinase	0.0062	0.0691	0.0803
Echinococcus multilocularis	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0177	0.3261	1
Echinococcus granulosus	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Brugia malayi	proprotein convertase 2	0.0183	0.3396	0.313
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0088	0.1274	0.1481
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0069	0.0837	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1103	0.1791
Schistosoma mansoni	hypothetical protein	0.01	0.1544	0.1795
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0061	0.0657	0.0764
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.3004	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0088	0.1274	0.1481
Loa Loa (eye worm)	endoprotease bli-4	0.0291	0.582	1
Echinococcus granulosus	tyrosine protein kinase csk	0.0035	0.0074	0.0086
Entamoeba histolytica	protein kinase, putative	0.0061	0.0657	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.0823	0.0956
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0291	0.582	0.6767
Giardia lamblia	High cysteine membrane protein Group 2	0.0108	0.172	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0075	0.0969	0.1127
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0071	0.0882	0.1025
Echinococcus multilocularis	c src tyrosine kinase	0.0062	0.0691	0.0803
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0088	0.1274	0.1481
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Brugia malayi	endoprotease bli-4 precursor	0.0291	0.582	0.5652
Schistosoma mansoni	hypothetical protein	0.0415	0.8601	1
Loa Loa (eye worm)	hypothetical protein	0.0165	0.3004	0.5099
Loa Loa (eye worm)	proprotein convertase 2	0.0069	0.0837	0.1327
Echinococcus multilocularis		0.0234	0.4558	0.53
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1855	0.3099
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0088	0.1274	0.1481
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0218	0.4193	0.4875
Echinococcus granulosus	tyrosine protein kinase Blk	0.0075	0.0969	0.1127
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0071	0.0882	0.1025
Echinococcus granulosus	dnaJ subfamily B	0.0415	0.8601	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0088	0.1274	0.1481
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0088	0.1274	0.1481
Schistosoma mansoni	tyrosine kinase	0.0204	0.3881	0.4512
Echinococcus granulosus	Furin 1	0.0069	0.0837	0.0973
Echinococcus granulosus	furin	0.0291	0.582	0.6767
Echinococcus granulosus	tyrosine protein kinase HCK	0.0061	0.0657	0.0764
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0088	0.1274	0.1481
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0069	0.0837	0.1032
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.3004	0.5
Schistosoma mansoni	patched 1	0.0068	0.0823	0.0956
Brugia malayi	Tyrosine-protein kinase abl-1	0.0124	0.2074	0.1755
Echinococcus granulosus	tyrosine protein kinase csk	0.0035	0.0074	0.0086

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.15 uM	Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins	ChEMBL.	17851082
IC50 (binding)	= 14.15 uM	Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins	ChEMBL.	17851082

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 452393