TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 190.194 | Formula: C8H14O5
H donors: 3 H acceptors: 5 LogP: -0.25 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(CC(=O)O)(CC(=O)O)O)C
InChi: 1S/C8H14O5/c1-5(2)8(13,3-6(9)10)4-7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChiKey: OOHSMRXOWAGFBH-UHFFFAOYSA-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
Mycobacterium ulcerans	putative regulatory protein	0.0066	0.0082	0.0082
Echinococcus multilocularis	geminin	0.019	0.0383	0.0383
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus multilocularis	Niemann Pick C1 protein	0.171	0.4071	0.4071
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.171	0.4071	0.4071
Onchocerca volvulus		0.0032	0	0.5
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0091	0.0144	0.0144
Onchocerca volvulus		0.0032	0	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0066	0.0082	0.0082
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Toxoplasma gondii	hypothetical protein	0.0066	0.0082	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0091	0.0144	0.0135
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.4153	1	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0091	0.0144	0.0144
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.4153	1	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus granulosus	sterol regulatory element binding protein	0.171	0.4071	0.4071
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0144	0.0135
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4153	1	1
Brugia malayi	CHE-14 protein	0.171	0.4071	0.4071
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1948	0.465	1
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0812	0.1893	0.1893
Trichomonas vaginalis	conserved hypothetical protein	0.171	0.4071	0.8733
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.171	0.4071	0.4071
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.4153	1	1
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.4153	1	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0328	0.0328
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0091	0.0144	0.0144
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Onchocerca volvulus		0.0032	0	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1948	0.465	1
Loa Loa (eye worm)	hypothetical protein	0.171	0.4071	0.4071
Toxoplasma gondii	GAF domain-containing protein	0.0066	0.0082	0.5
Echinococcus multilocularis	protein dispatched 1	0.171	0.4071	0.4071
Echinococcus multilocularis	muscleblind protein 1	0.0168	0.0328	0.0328
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0812	0.1893	0.1893
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0066	0.0082	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0066	0.0082	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0066	0.0082	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.171	0.4071	0.4071
Echinococcus multilocularis	sterol regulatory element binding protein	0.171	0.4071	0.4071
Schistosoma mansoni	hypothetical protein	0.019	0.0383	0.0383
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1948	0.465	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Brugia malayi	Muscleblind-like protein	0.0168	0.0328	0.0328
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.4153	1	1
Schistosoma mansoni	patched 1	0.171	0.4071	0.4071
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0091	0.0144	0.0144
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.4153	1	1
Onchocerca volvulus		0.0032	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0787	0.1831	0.1831
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4153	1	1
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.1948	0.465	0.5
Mycobacterium ulcerans	putative regulatory protein	0.0066	0.0082	0.0082
Schistosoma mansoni	hypothetical protein	0.019	0.0383	0.0383
Onchocerca volvulus		0.0032	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0144	0.0144
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0812	0.1893	0.1893
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Toxoplasma gondii	hypothetical protein	0.0066	0.0082	0.5
Toxoplasma gondii	hypothetical protein	0.0066	0.0082	0.5
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus granulosus	Protein patched homolog 1	0.171	0.4071	0.4071
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus granulosus	muscleblind protein	0.0168	0.0328	0.0328
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0091	0.0144	0.0135
Loa Loa (eye worm)	hypothetical protein	0.4153	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0066	0.0082	0.5
Onchocerca volvulus		0.0032	0	0.5
Echinococcus granulosus	geminin	0.019	0.0383	0.0383
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0328	0.0328
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0091	0.0144	0.0144
Plasmodium falciparum	GAF domain-related protein, putative	0.0066	0.0082	0.5
Echinococcus multilocularis	protein patched	0.171	0.4071	0.4071
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0091	0.0144	0.0135
Echinococcus multilocularis	muscleblind protein	0.0168	0.0328	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0721	0.1671	0.1671

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 10	In vitro inhibition of rat liver HMG-CoA reductase at concentration of 10e-3 M	ChEMBL.	3989819
Inhibition (binding)	= 10 %	In vitro inhibition of rat liver HMG-CoA reductase at concentration of 10e-3 M	ChEMBL.	3989819

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.

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Detailed information for compound 269319