TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.58 | Formula: C27H38F6O2
H donors: 2 H acceptors: 2 LogP: 7.68 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1CCC(=C)C(=C/C=C\2/CCCC3(C2CCC3[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)C)C)C1
InChi: 1S/C27H38F6O2/c1-17-8-11-21(34)16-20(17)10-9-19-7-5-14-24(3)22(12-13-23(19)24)18(2)6-4-15-25(35,26(28,29)30)27(31,32)33/h9-10,18,21-23,34-35H,1,4-8,11-16H2,2-3H3/b19-9+,20-10-/t18-,21+,22?,23?,24?/m1/s1
InChiKey: UYSBDEYGNDFSLX-XBXCIMNGSA-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
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.02	0.054
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0028	0.0009
Loa Loa (eye worm)	lipase	0.0039	0.0024	0.0064
Brugia malayi	Alpha/beta hydrolase	0.006	0.0062	0.0129
Echinococcus multilocularis	geminin	0.0164	0.025	0.0675
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.006	0.0062	0.0102
Toxoplasma gondii	hypothetical protein	0.152	0.2704	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2074	0.3705	1
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.006	0.0062	0.0167
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.006	0.0062	0.0129
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.0014	0.0103
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.006	0.0062	0.0167
Brugia malayi	Lipase family protein	0.0039	0.0024	0.0027
Plasmodium vivax	hypothetical protein, conserved	0.006	0.0062	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0014	0.0037
Leishmania major	lipase, putative;with=GeneDB:LinJ31_V3.0860	0.0039	0.0024	0.0027
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0028	0.0075
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0021	0.1603
Echinococcus multilocularis	abhydrolase domain containing protein 16A	0.006	0.0062	0.0167
Echinococcus granulosus	abhydrolase domain containing protein 11	0.006	0.0062	0.0167
Trypanosoma brucei	lipase domain protein, putative	0.0039	0.0024	0.0027
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0034	0.0014	0.0038
Entamoeba histolytica	lipase, putative	0.0039	0.0024	0.2102
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0014	0.0037
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.0014	0.0038
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0028	0.005
Giardia lamblia	Hypothetical protein	0.0039	0.0024	0.2183
Leishmania major	lipase precursor-like protein	0.0039	0.0024	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0.0062	0.0167
Trypanosoma cruzi	hypothetical protein, conserved	0.2074	0.3705	1
Trypanosoma cruzi	lipase domain protein, putative	0.0039	0.0024	0.0065
Leishmania major	lipase domain protein, putative	0.0039	0.0024	0.0027
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0028	0.0009
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.006	0.0062	0.5
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0039	0.0024	0.0065
Leishmania major	class 3 lipase, putative	0.0039	0.0024	0.0027
Leishmania major	hydrolase, alpha/beta fold family-like protein	0.006	0.0062	0.0129
Trypanosoma brucei	Triglyceride lipase, putative	0.0039	0.0024	0.0027
Brugia malayi	Lipase family protein	0.0039	0.0024	0.0027
Schistosoma mansoni	hypothetical protein	0.0164	0.025	0.6334
Onchocerca volvulus	Lipase homolog	0.006	0.0062	0.0102
Plasmodium falciparum	alpha/beta hydrolase, putative	0.006	0.0062	1
Leishmania major	hydrolase-like protein,esterase-like protein	0.006	0.0062	0.0129
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0028	0.005
Brugia malayi	Lipase family protein	0.0039	0.0024	0.0027
Giardia lamblia	Hypothetical protein	0.0039	0.0024	0.2183
Trypanosoma brucei	lipase domain protein, putative	0.2074	0.3705	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0034	0.0014	0.0038
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.006	0.0062	0.5
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0039	0.0024	0.0065
Onchocerca volvulus		0.2074	0.3705	1
Trypanosoma cruzi	hydrolase-like protein, putative	0.006	0.0062	0.0167
Trypanosoma cruzi	hydrolase-like protein, putative	0.006	0.0062	0.0167
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.152	0.2704	0.7296
Trypanosoma brucei	lipase-like protein, putative	0.0039	0.0024	0.0027
Echinococcus granulosus	lysosomal acid lipase:cholesteryl ester	0.006	0.0062	0.0167
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0021	0.1516
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.006	0.0062	0.0129
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0024	0.0065
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.006	0.0062	0.0167
Trypanosoma brucei	lipase, putative	0.0039	0.0024	0.0027
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0136	0.0199	0.0535
Brugia malayi	UPF0017 protein CG3488	0.006	0.0062	0.0129
Leishmania major	hypothetical protein, conserved	0.006	0.0062	0.0129
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.006	0.0062	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0034	0.0014	0.0037
Echinococcus multilocularis	abhydrolase domain containing protein	0.006	0.0062	0.0167
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Trypanosoma brucei	triacylglycerol lipase, putative	0.0039	0.0024	0.0027
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.006	0.0062	0.0166
Schistosoma mansoni	lipase	0.0039	0.0024	0.0269
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.006	0.0062	0.0167
Leishmania major	hydrolase-like protein	0.006	0.0062	0.0129
Leishmania major	hydrolase, alpha/beta fold family, putative	0.006	0.0062	0.0129
Mycobacterium tuberculosis	Conserved protein	0.0082	0.0102	0.0041
Entamoeba histolytica	lipase, putative	0.0039	0.0024	0.2102
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Trypanosoma brucei	Lipase (class 3), putative	0.0039	0.0024	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0024	0.0065
Plasmodium falciparum	acid cluster protein 33 homologue, putative	0.006	0.0062	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0062	0.0166
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0034	0.0014	0.0038
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Echinococcus multilocularis	abhydrolase domain containing 3	0.006	0.0062	0.0167
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0024	0.0027
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Echinococcus multilocularis	abhydrolase domain containing protein 3	0.006	0.0062	0.0167
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Loa Loa (eye worm)	hypothetical protein	0.152	0.2704	0.7296
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.006	0.0062	0.1282
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0028	0.091
Brugia malayi	Lipase family protein	0.0039	0.0024	0.0027
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.0207	0.0523
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0.0062	0.0167
Echinococcus granulosus	multidrug resistance associated protein 1	0.0034	0.0014	0.0038
Trypanosoma cruzi	Lipase (class 3), putative	0.0039	0.0024	0.0065
Trypanosoma brucei	Triglyceride lipase, putative	0.0039	0.0024	0.0027
Mycobacterium leprae	Probable exported protease	0.006	0.0062	0.5
Leishmania major	hypothetical protein, conserved	0.006	0.0062	0.0129
Leishmania major	hypothetical protein, conserved	0.0039	0.0024	0.0027
Giardia lamblia	hypothetical protein	0.0039	0.0024	0.2183
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.006	0.0062	0.0166
Mycobacterium tuberculosis	Probable oxidoreductase	0.0082	0.0102	0.0041
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Plasmodium falciparum	epoxide hydrolase 1	0.006	0.0062	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.0207	0.518
Trypanosoma cruzi	lipase-like protein, putative	0.0039	0.0024	0.0065
Brugia malayi	hydrolase, alpha/beta fold family protein	0.006	0.0062	0.0129
Giardia lamblia	MRP-like ABC transporter	0.0034	0.0014	0.0103
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.0014	0.0103
Onchocerca volvulus	Lipase homolog	0.006	0.0062	0.0102
Trypanosoma cruzi	hydrolase-like protein	0.006	0.0062	0.0167
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Leishmania major	lipase, putative	0.0039	0.0024	0.0027
Echinococcus multilocularis	raf serine:threonine protein kinase	0.024	0.0387	0.1044
Toxoplasma gondii	lipase	0.0039	0.0024	0.0037
Brugia malayi	alpha/beta hydrolase	0.006	0.0062	0.0129
Brugia malayi	Raf kinase	0.0231	0.0372	0.0968
Echinococcus granulosus	abhydrolase domain containing protein	0.006	0.0062	0.0167
Entamoeba histolytica	hypothetical protein	0.006	0.0062	1
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.5492	0.9891	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0024	0.0027
Echinococcus granulosus	abhydrolase domain containing protein 3	0.006	0.0062	0.0167
Mycobacterium leprae	Probable exported protease	0.006	0.0062	0.5
Loa Loa (eye worm)	raf kinase	0.0239	0.0385	0.1037
Echinococcus granulosus	raf serine:threonine protein kinase	0.024	0.0387	0.1044
Trypanosoma cruzi	Triglyceride lipase, putative	0.0039	0.0024	0.0065
Toxoplasma gondii	alpha/beta hydrolase, putative	0.006	0.0062	0.0178
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.006	0.0062	0.5
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.2074	0.3705	1
Plasmodium falciparum	lipase, putative	0.0039	0.0024	0.069
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Trypanosoma cruzi	lipase domain protein, putative	0.0039	0.0024	0.0065
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Leishmania major	hypothetical protein, unknown function	0.0039	0.0024	0.0027
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Giardia lamblia	Hypothetical protein	0.0039	0.0024	0.2183
Giardia lamblia	ENC6 protein	0.006	0.0062	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.006	0.0062	0.0102
Plasmodium vivax	alpha/beta hydrolase, putative	0.006	0.0062	1
Echinococcus granulosus	geminin	0.0164	0.025	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0014	0.0036
Toxoplasma gondii	lipase	0.0039	0.0024	0.0037
Toxoplasma gondii	lipase	0.0039	0.0024	0.0037
Toxoplasma gondii	homoserine O-acetyltransferase, putative	0.006	0.0062	0.0178
Echinococcus granulosus	multidrug resistance associated protein 7	0.0034	0.0014	0.0038
Loa Loa (eye worm)	hydrolase	0.006	0.0062	0.0166
Giardia lamblia	ABC transporter, putative	0.0034	0.0014	0.0103
Loa Loa (eye worm)	lipase	0.0039	0.0024	0.0064
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Schistosoma mansoni	serine/threonine protein kinase	0.024	0.0387	1
Leishmania major	serine peptidase, putative,serine peptidase, Clan SC, Family S9D	0.006	0.0062	0.0129
Leishmania major	hypothetical protein, conserved	0.0039	0.0024	0.0027
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0.0062	0.0167
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.006	0.0062	1
Trichomonas vaginalis	lipase containing protein, putative	0.2074	0.3705	1
Loa Loa (eye worm)	acetyltransferase	0.014	0.0207	0.0558
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0024	0.0065
Loa Loa (eye worm)	hypothetical protein	0.152	0.2704	0.7296
Entamoeba histolytica	lipase, putative	0.0039	0.0024	0.2102
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.006	0.0062	0.0129
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.0082	0.0102	0.0041
Brugia malayi	Lipase family protein	0.2074	0.3705	1
Schistosoma mansoni	hydrolase	0.006	0.0062	0.1282
Plasmodium vivax	hypothetical protein, conserved	0.006	0.0062	1
Trichomonas vaginalis	hydrolase, putative	0.006	0.0062	0.0102
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.0014	0.0038
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.006	0.0062	0.0102
Entamoeba histolytica	lipase, putative	0.0039	0.0024	0.2102
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.0207	0.0559
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Plasmodium vivax	hypothetical protein, conserved	0.006	0.0062	1
Brugia malayi	hydrolase, alpha/beta fold family protein	0.006	0.0062	0.0129
Schistosoma mansoni	hypothetical protein	0.0164	0.025	0.6334
Leishmania major	hydrolase-like protein,esterase-like protein	0.006	0.0062	0.0129
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.0082	0.0102	0.0041
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.2074	0.3705	1
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.006	0.0062	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Trypanosoma brucei	lipase domain protein, putative	0.2074	0.3705	1
Trichomonas vaginalis	lipase containing protein, putative	0.2074	0.3705	1
Leishmania major	hypothetical protein, conserved	0.2074	0.3705	1
Leishmania major	hypothetical protein, unknown function	0.0039	0.0024	0.0027
Entamoeba histolytica	hypothetical protein	0.0039	0.0024	0.2102
Loa Loa (eye worm)	hypothetical protein	0.006	0.0062	0.0166
Loa Loa (eye worm)	lipase	0.2074	0.3705	1
Giardia lamblia	hypothetical protein	0.0039	0.0024	0.2183
Trypanosoma cruzi	lipase, putative	0.0039	0.0024	0.0065
Toxoplasma gondii	lipase	0.0039	0.0024	0.0037
Loa Loa (eye worm)	hypothetical protein	0.152	0.2704	0.7296

Activities

Activity type	Activity value	Assay description	Source	Reference
Binding activity (binding)	= 50	Evaluated for its binding affinity towards cytosol receptor in human myeloid leukemia cells (HL-60), by using 1alpha,25-(OH)2D3 as radioligand	ChEMBL.	2993611
Phagocytosis (functional)	= 200	Evaluated for its ability to induce phagocytosis in human myeloid leukemia cells (HL-60)	ChEMBL.	2993611

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: 116081

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 15886