TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.599 | Formula: C25H41NO2
H donors: 1 H acceptors: 1 LogP: 8.55 Rotable bonds: 18
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1OC
InChi: 1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(27)26-23-20-18-19-21-24(23)28-2/h10-11,18-21H,3-9,12-17,22H2,1-2H3,(H,26,27)/b11-10+
InChiKey: FJERHVLKBNIHDM-ZHACJKMWSA-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

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Acyl-CoA:cholesterol acyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Neospora caninum	sterol O-acyltransferase, putative	Acyl-CoA:cholesterol acyltransferase	305 aa	258 aa	20.2 %
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl-CoA:cholesterol acyltransferase	305 aa	278 aa	21.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	6-phosphofructokinase	0.0113	0.022	0.0217
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0003	0.0053
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0003	0.0053
Plasmodium falciparum	flap endonuclease 1	0.0027	0.0006	0.0003
Schistosoma mansoni	6-phosphofructokinase	0.0113	0.022	0.3702
Brugia malayi	hypothetical protein	0.0127	0.0253	0.025
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Leishmania major	macrophage migration inhibitory factor-like protein	0.4055	1	1
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.022	0.0217
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.4055	1	1
Brugia malayi	Flap endonuclease-1	0.0027	0.0006	0.0003
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0113	0.022	0.5
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0027	0.0006	0.0003
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0031	0.0015	0.0548
Loa Loa (eye worm)	6-phosphofructokinase	0.0113	0.022	0.0217
Onchocerca volvulus		0.0026	0.0003	0.5
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0027	0.0006	0.0152
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0031	0.0015	0.0012
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0027	0.0006	0.0152
Echinococcus granulosus	flap endonuclease 1	0.0027	0.0006	0.0056
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.0594	1
Giardia lamblia	Macrophage migration inhibitory factor	0.4055	1	1
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0113	0.022	0.5
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0113	0.022	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.0594	1
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0027	0.0006	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0594	0.0591
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.4055	1	1
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.022	0.0217
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.022	0.0217
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0031	0.0015	0.5
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0031	0.0015	0.5
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.173	0.4231	0.4229
Echinococcus multilocularis	flap endonuclease 1	0.0027	0.0006	0.0056
Toxoplasma gondii	6-phosphofructokinase	0.0031	0.0015	0.0012
Plasmodium vivax	6-phosphofructokinase, putative	0.0031	0.0015	0.0012
Loa Loa (eye worm)	hypothetical protein	0.033	0.0758	0.0755
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.022	0.0217
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0031	0.0015	0.0012
Loa Loa (eye worm)	phosphofructokinase	0.0113	0.022	0.0217
Mycobacterium ulcerans	6-phosphofructokinase	0.0113	0.022	0.5
Schistosoma mansoni	zinc finger protein	0.0026	0.0003	0.0053
Brugia malayi	phosphofructokinase	0.0113	0.022	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0238	0.053	0.0527
Leishmania major	macrophage migration inhibitory factor-like protein	0.4055	1	1
Plasmodium vivax	6-phosphofructokinase, putative	0.0031	0.0015	0.0012
Leishmania major	ATP-dependent phosphofructokinase	0.0113	0.022	0.0217
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Entamoeba histolytica	Flap nuclease, putative	0.0027	0.0006	0.0003
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0031	0.0015	0.0009
Loa Loa (eye worm)	flap endonuclease-1	0.0027	0.0006	0.0003
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0031	0.0015	0.0012
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.173	0.4231	0.4229
Entamoeba histolytica	phosphofructokinase, putative	0.0113	0.022	0.0217
Schistosoma mansoni	6-phosphofructokinase	0.0113	0.022	0.3702
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.022	0.0217
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0031	0.0015	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.4055	1	1
Brugia malayi	6-phosphofructokinase	0.0113	0.022	0.0217
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.4055	1	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0113	0.022	1
Echinococcus multilocularis	6 phosphofructokinase	0.0113	0.022	0.3668
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.4055	1	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0026	0.0003	0.0053
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.0594	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0113	0.022	0.0217
Toxoplasma gondii	phosphofructokinase PFKII	0.0031	0.0015	0.0012
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0026	0.0003	0.0053
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0026	0.0003	0.0053
Trichomonas vaginalis	flap endonuclease-1, putative	0.0027	0.0006	0.0003
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0031	0.0015	0.0012
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0113	0.022	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Schistosoma mansoni	hypothetical protein	0.0026	0.0003	0.0053
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.0015	0.0012
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0026	0.0003	0.0053
Plasmodium vivax	flap endonuclease 1, putative	0.0027	0.0006	0.0003
Echinococcus granulosus	6 phosphofructokinase	0.0113	0.022	0.3668
Trichomonas vaginalis	phosphofructokinase, putative	0.0113	0.022	0.0217
Plasmodium falciparum	macrophage migration inhibitory factor	0.4055	1	1
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.4055	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8 uM	In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits	ChEMBL.	1578488
IC50 (binding)	= 8 uM	In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits	ChEMBL.	1578488

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 60163