TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.688 | Formula: C32H44O6
H donors: 2 H acceptors: 4 LogP: 5.4 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCC(C(=O)O[C@@H]1C2C(=C[C@H]([C@@H]1[C@H](c1ccccc1)O)C)C=C[C@H]([C@@H]2CCC1C[C@@H](O)CC(=O)O1)C)(C)C
InChi: 1S/C32H44O6/c1-6-32(4,5)31(36)38-30-27(29(35)21-10-8-7-9-11-21)20(3)16-22-13-12-19(2)25(28(22)30)15-14-24-17-23(33)18-26(34)37-24/h7-13,16,19-20,23-25,27-30,33,35H,6,14-15,17-18H2,1-5H3/t19-,20-,23+,24?,25-,27-,28?,29-,30-/m0/s1
InChiKey: PHXNCOYBROLLOS-GVIDXBLBSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	serine/threonine-protein kinase	0.0441	0.4373	0.4373
Brugia malayi	Protein kinase domain containing protein	0.069	0.8001	0.8001
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0211	0.1029	0.1029
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.069	0.8001	0.8001
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0441	0.4373	0.4797
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.039	0.3635	0.3635
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0211	0.1029	0.1029
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0211	0.1029	0.1029
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0211	0.1029	0.1029
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0828	1	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.069	0.8001	1
Echinococcus granulosus	acetylcholinesterase	0.0828	1	1
Entamoeba histolytica	protein kinase, putative	0.064	0.7265	0.8944
Trypanosoma cruzi	cdc2-related kinase 1	0.069	0.8001	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0211	0.1029	0.1029
Loa Loa (eye worm)	acetylcholinesterase 1	0.0828	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0211	0.1029	0.1029
Onchocerca volvulus		0.014	0	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0211	0.1029	0.1029
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.039	0.3635	0.3635
Mycobacterium tuberculosis	Carboxylesterase LipT	0.014	0	0.5
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.0369	0.0369
Echinococcus granulosus	protein kinase c iota type	0.0211	0.1029	0.1029
Brugia malayi	Protein kinase domain containing protein	0.0211	0.1029	0.1029
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0211	0.1029	0.1029
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0441	0.4373	0.5247
Echinococcus granulosus	Protein kinase C brain isozyme	0.0211	0.1029	0.1029
Echinococcus multilocularis	cyclin dependent kinase 1	0.069	0.8001	0.8001
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0211	0.1029	0.1029
Echinococcus granulosus	nervana 2	0.039	0.3635	0.3635
Onchocerca volvulus		0.014	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0199	0.0858	0.1073
Brugia malayi	cell division control protein 2 homolog	0.069	0.8001	0.8001
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0211	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1029	0.1029
Echinococcus multilocularis	acetylcholinesterase	0.0828	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.069	0.8001	1
Brugia malayi	Protein kinase domain containing protein	0.064	0.7265	0.7265
Schistosoma mansoni	serine/threonine kinase	0.0211	0.1029	0.1029
Entamoeba histolytica	protein kinase, putative	0.064	0.7265	0.8944
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Brugia malayi	Carboxylesterase family protein	0.0828	1	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.0369	0.0369
Entamoeba histolytica	cell division protein kinase 2, putative	0.069	0.8001	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0211	0.1029	0.1029
Onchocerca volvulus		0.014	0	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0441	0.4373	0.4797
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.014	0	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.064	0.7265	0.9036
Echinococcus granulosus	Glutaredoxin protein 5	0.039	0.3635	0.3635
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.069	0.8001	0.8001
Trichomonas vaginalis	CMGC family protein kinase	0.069	0.8001	1
Echinococcus granulosus	cyclin dependent kinase 1	0.069	0.8001	0.8001
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0211	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0679	0.783	0.783
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.0369	0.0369
Giardia lamblia	Kinase, CMGC CDK	0.069	0.8001	1
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Trichomonas vaginalis	AGC family protein kinase	0.025	0.1596	0.1995
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Schistosoma mansoni	serine/threonine protein kinase	0.069	0.8001	0.8001
Echinococcus granulosus	carboxylesterase 5A	0.0828	1	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0402	0.3806	0.3806
Entamoeba histolytica	protein kinase 2, putative	0.0402	0.3806	0.3983
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0601	0.6697	0.6697
Trypanosoma brucei	cdc2-related kinase 3	0.069	0.8001	1
Trichomonas vaginalis	CMGC family protein kinase	0.069	0.8001	1
Brugia malayi	Protein kinase domain containing protein	0.0211	0.1029	0.1029
Brugia malayi	protein kinase C II.	0.0211	0.1029	0.1029
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0402	0.3806	0.3806
Trypanosoma cruzi	cdc2-related kinase 3	0.069	0.8001	1
Echinococcus granulosus	protein kinase C gamma type	0.0211	0.1029	0.1029
Onchocerca volvulus		0.014	0	0.5
Echinococcus granulosus	NDR protein kinase	0.0211	0.1029	0.1029
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0402	0.3806	0.3806
Brugia malayi	p70 ribosomal S6 kinase beta	0.0601	0.6697	0.6697
Trypanosoma cruzi	Protein kinase B	0.0441	0.4373	0.5247
Loa Loa (eye worm)	hypothetical protein	0.0165	0.0369	0.0369
Loa Loa (eye worm)	choline O-acetyltransferase	0.0173	0.0474	0.0474
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.0369	0.0369
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.069	0.8001	0.8001
Echinococcus multilocularis	cyclin dependent kinase 1	0.069	0.8001	0.8001
Schistosoma mansoni	choline o-acyltransferase	0.0173	0.0474	0.0474
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.069	0.8001	1
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Trichomonas vaginalis	AGC family protein kinase	0.0211	0.1029	0.1286
Echinococcus granulosus	protein kinase c epsilon type	0.0211	0.1029	0.1029
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.0369	1
Brugia malayi	Choline O-acetyltransferase	0.0173	0.0474	0.0474
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0211	0.1029	0.1029
Trichomonas vaginalis	AGC family protein kinase	0.0211	0.1029	0.1286
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Trypanosoma cruzi	cdc2-related kinase 3	0.069	0.8001	1
Giardia lamblia	Kinase, CMGC CDK	0.069	0.8001	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0211	0.1029	0.1029
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0211	0.1029	0.1029
Echinococcus granulosus	acetylcholinesterase	0.0828	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0828	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.069	0.8001	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.039	0.3635	0.3635
Schistosoma mansoni	atypical protein kinase C	0.0211	0.1029	0.1029
Echinococcus granulosus	cyclin dependent kinase	0.069	0.8001	0.8001
Echinococcus granulosus	cyclin dependent kinase 5	0.069	0.8001	0.8001
Loa Loa (eye worm)	AGC/AKT protein kinase	0.064	0.7265	0.7265
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Onchocerca volvulus		0.014	0	0.5
Brugia malayi	Hr1 repeat family protein	0.0211	0.1029	0.1029
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0402	0.3806	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0828	1	1
Plasmodium vivax	protein kinase Crk2	0.069	0.8001	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0211	0.1029	0.1029
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0211	0.1029	0.1029
Echinococcus multilocularis	serine threonine protein kinase	0.0211	0.1029	0.1029
Echinococcus multilocularis	cyclin dependent kinase 5	0.069	0.8001	0.8001
Echinococcus multilocularis	nervana 2	0.039	0.3635	0.3635
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Plasmodium falciparum	protein kinase 5	0.069	0.8001	1
Echinococcus multilocularis	acetylcholinesterase	0.0828	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0211	0.1029	0.1029
Echinococcus multilocularis	cyclin dependent kinase	0.069	0.8001	0.8001
Entamoeba histolytica	cell division protein kinase 2, putative	0.069	0.8001	1
Loa Loa (eye worm)	hypothetical protein	0.0828	1	1
Trypanosoma brucei	cdc2-related kinase 1	0.069	0.8001	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.014	0	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0211	0.1029	0.1029
Echinococcus multilocularis	choline O acetyltransferase	0.0173	0.0474	0.0474
Echinococcus granulosus	choline O acetyltransferase	0.0173	0.0474	0.0474
Trypanosoma cruzi	cdc2-related kinase 1	0.069	0.8001	1
Echinococcus multilocularis	nervana 2	0.039	0.3635	0.3635
Schistosoma mansoni	serine/threonine-protein kinase	0.0441	0.4373	0.4373
Echinococcus granulosus	nervana 2	0.039	0.3635	0.3635
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0474	0.0474
Entamoeba histolytica	protein kinase, putative	0.0601	0.6697	0.813
Schistosoma mansoni	serine/threonine protein kinase	0.069	0.8001	0.8001
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.069	0.8001	0.8001
Loa Loa (eye worm)	carboxylesterase	0.0828	1	1
Brugia malayi	Choline O-acetyltransferase	0.0173	0.0474	0.0474
Echinococcus granulosus	serine/threonine protein kinase	0.0441	0.4373	0.4373
Echinococcus multilocularis	rac serine:threonine kinase	0.0441	0.4373	0.4373
Trichomonas vaginalis	AGC family protein kinase	0.064	0.7265	0.908
Echinococcus multilocularis	protein kinase c iota type	0.0211	0.1029	0.1029
Trichomonas vaginalis	AGC family protein kinase	0.0211	0.1029	0.1286

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -31 %	Compound tested in vitro for % change of plasma cholesterol in cholestryramine-primed dogs after oral administration at 4 mg/kg	ChEMBL.	1433193
Change (functional)	= -25 %	In vitro acute inhibition of [14C]-cholesterol synthesis in the rat post peroral administration of the test compound at 0.45 mg/kg	ChEMBL.	1433193
IC50 (binding)	= 19.7 nM	The compound was tested in vitro for inhibitory activity against HMG-CoA reductase	ChEMBL.	1433193
Relative potency (binding)	= 1.44	Potency against HMG-CoA reductase relative to compactin =1	ChEMBL.	1433193

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: 307161

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 217699