TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.64 | Formula: C26H46F2O
H donors: 0 H acceptors: 1 LogP: 11.19 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCC(C(=O)C[C@H]1CC[C@]2([C@H](C1)CCCC2)C)(F)F
InChi: 1S/C26H46F2O/c1-3-4-5-6-7-8-9-10-11-13-18-26(27,28)24(29)21-22-16-19-25(2)17-14-12-15-23(25)20-22/h22-23H,3-21H2,1-2H3/t22-,23-,25-/m0/s1
InChiKey: LNMDIGIMSSIYGF-LSQMVHIFSA-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
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.1083	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Onchocerca volvulus		0.005	0.1129	0.1733
Loa Loa (eye worm)	hypothetical protein	0.0246	0.6503	0.9127
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.1083	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0604	0.0372
Schistosoma mansoni	hypothetical protein	0.005	0.1129	1
Trypanosoma brucei	pyruvate kinase 1	0.0035	0.0704	0.5
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0241	0.037
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0504	0.0775
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0604	0.0848
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.5694	0.7991
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0604	0.5352
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.0704	0.0989
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0373	1	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0176	0.459	0.7045
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0704	0.1081
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0268	0.7125	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0373	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.0704	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0183	0.4789	0.7351
Echinococcus granulosus	pyruvate kinase	0.0035	0.0704	0.1083
Echinococcus multilocularis	survival motor neuron protein 1	0.0246	0.6503	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.1129	0.1585
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.0704	0.0989
Echinococcus granulosus	pyruvate kinase	0.0018	0.0241	0.037
Loa Loa (eye worm)	pyruvate kinase-PB	0.0024	0.0416	0.0584
Schistosoma mansoni	pyruvate kinase	0.0035	0.0704	0.6239
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0704	0.1081
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0373	1	1
Plasmodium falciparum	pyruvate kinase	0.0035	0.0704	0.0475
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.1083	1
Schistosoma mansoni	survival motor neuron protein	0.005	0.1129	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0604	0.0929
Onchocerca volvulus		0.0031	0.0604	0.0928
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0373	1	0.5
Giardia lamblia	Pyruvate kinase	0.0035	0.0704	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.0704	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0604	0.5352
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.485	0.6457
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0373	1	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0268	0.7125	1
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.1083	1
Echinococcus granulosus	pyruvate kinase	0.0018	0.0241	0.037
Leishmania major	pyruvate kinase	0.0035	0.0704	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0048	0.1083	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0604	0.5352
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0373	1	1
Leishmania major	pyruvate kinase	0.0035	0.0704	0.5
Echinococcus granulosus	pyruvate kinase	0.0035	0.0704	0.1083
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Onchocerca volvulus		0.0246	0.6514	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0604	0.0929
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0.0704	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0373	1	1
Brugia malayi	Pre-SET motif family protein	0.0031	0.0604	0.0848
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0704	0.0989
Trypanosoma brucei	pyruvate kinase 1, putative	0.0035	0.0704	0.5
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0704	0.1083
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0704	0.1081
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0704	0.0989
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Echinococcus granulosus	survival motor neuron protein 1	0.0246	0.6503	1
Loa Loa (eye worm)	hypothetical protein	0.0183	0.4789	0.6721
Echinococcus granulosus	pyruvate kinase	0.0018	0.0241	0.037
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Schistosoma mansoni	pyruvate kinase	0.0035	0.0704	0.6239
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0241	0.037
Toxoplasma gondii	pyruvate kinase PyKII	0.0018	0.0241	0.342
Brugia malayi	Pre-SET motif family protein	0.0216	0.5694	0.7991
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0604	0.0929
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0604	0.8579
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0704	0.1083
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.6514	0.9049
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0416	0.0584
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0604	0.5352
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.485	0.6457
Schistosoma mansoni	pyruvate kinase	0.0018	0.0241	0.2134
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0704	0.0989
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.001	0.004	0.0057
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0704	0.0989
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0573	0.0881
Brugia malayi	hypothetical protein	0.0246	0.6503	0.9127
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.459	0.6051
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0241	0.037
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.0704	0.0475
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.0704	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0268	0.7125	1
Brugia malayi	N-terminal motif family protein	0.0183	0.4789	0.6721

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibition of ancreatic cholesterol esterase using using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of ancreatic cholesterol esterase using using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates	ChEMBL.	No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 65634