TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.764 | Formula: C33H52O3
H donors: 1 H acceptors: 2 LogP: 8.37 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)OC1CC1
InChi: 1S/C33H52O3/c1-28(2)14-16-33(27(35)36-22-8-9-22)17-15-31(6)23(24(33)20-28)10-11-26-30(5)19-21(34)18-29(3,4)25(30)12-13-32(26,31)7/h10,21-22,24-26,34H,8-9,11-20H2,1-7H3/t21-,24+,25+,26-,30+,31-,32-,33+/m1/s1
InChiKey: DWVZCUMIPFCHEI-YACVFLGRSA-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	tar DNA-binding protein	0.0064	0.3246	0.2633
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2968	0.5
Brugia malayi	intermediate filament protein	0.0027	0.0831	0.2511
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.331	0.2704
Schistosoma mansoni	hypothetical protein	0.0168	1	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.331	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2968	0.2331
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3246	0.2633
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3246	0.2633
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.331	0.2704
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.2968	0.2331
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0831	0.2511
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0831	0.2511
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2968	0.5
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.331	0.5
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.1512	0.0743
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.2968	0.2331
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2968	0.2331
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.331	0.2704
Onchocerca volvulus		0.0027	0.0831	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3246	0.2633
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.331	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.331	0.5
Schistosoma mansoni	hypothetical protein	0.0168	1	1
Echinococcus multilocularis	geminin	0.0168	1	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.3246	0.2633
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2968	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3246	0.2633
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.2968	0.5
Onchocerca volvulus		0.0027	0.0831	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0831	0.2511
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.331	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3246	0.9805
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.2968	0.5
Brugia malayi	RNA binding protein	0.0064	0.3246	0.9805
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3246	0.2633
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3246	0.9805
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3246	0.9805
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0798	0.2412
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3246	0.9805
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.331	1
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.1512	0.0743
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.331	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0831	0.2511
Brugia malayi	TAR-binding protein	0.0064	0.3246	0.9805

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.64	Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method	ChEMBL.	21439694
IC50 (binding)	= 23.1 uM	Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method	ChEMBL.	21439694

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: CHEMBL1796861

Bibliographic References

No literature references available for this target.

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Detailed information for compound 991409