TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.535 | Formula: C22H37NO
H donors: 1 H acceptors: 1 LogP: 7.92 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCC(C(=O)Nc1ccc(cc1C)C)(C)C
InChi: 1S/C22H37NO/c1-6-7-8-9-10-11-12-13-16-22(4,5)21(24)23-20-15-14-18(2)17-19(20)3/h14-15,17H,6-13,16H2,1-5H3,(H,23,24)
InChiKey: FHDVYEOUEPVNBG-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

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
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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	sterol O acyltransferase 1	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
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0303	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0869	0.0869
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0303	0.0869	0.0869
Leishmania major	glycerol uptake protein, putative	0.0303	0.0869	0.5
Echinococcus granulosus	neuropeptide receptor	0.0122	0.0308	0.0308
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0303	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0669	0.0669
Entamoeba histolytica	hypothetical protein, conserved	0.0303	0.0869	0.5
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0065	0.013	0.013
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0303	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0046	0.007	0.007
Loa Loa (eye worm)	MBOAT family protein	0.0303	0.0869	0.0869
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0071	0.0071
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0303	0.0869	0.0869
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0071	0.0071
Leishmania major	glycerol uptake protein, putative	0.0303	0.0869	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0044	0.0065	0.0065
Toxoplasma gondii	hypothetical protein	0.0303	0.0869	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0303	0.0869	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0303	0.0869	0.0869
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0071	0.0071
Echinococcus multilocularis	G protein coupled receptor 139	0.0122	0.0308	0.0308
Leishmania major	hypothetical protein, conserved	0.0303	0.0869	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.0303	0.0869	0.5
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0303	0.0869	0.0869
Loa Loa (eye worm)	hhat protein	0.0303	0.0869	0.0869
Brugia malayi	Hhat protein	0.0303	0.0869	0.0869
Brugia malayi	MBOAT family protein	0.0303	0.0869	0.0869
Treponema pallidum	alginate O-acetylation protein (algI)	0.0303	0.0869	0.5
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0869	0.0869
Trichomonas vaginalis	conserved hypothetical protein	0.0303	0.0869	1
Onchocerca volvulus		0.0065	0.013	0.149
Trichomonas vaginalis	conserved hypothetical protein	0.0303	0.0869	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0071	0.0071
Trypanosoma cruzi	glycerol uptake protein, putative	0.0303	0.0869	0.5
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0303	0.0869	0.0869
Entamoeba histolytica	hypothetical protein	0.0303	0.0869	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0303	0.0869	0.0869
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0303	0.0869	0.0869
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0303	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0006	0.0006
Echinococcus multilocularis	sterol O acyltransferase 1	0.0541	0.161	0.161
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0303	0.0869	0.0869
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0303	0.0869	0.0869
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0065	0.013	0.013
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0303	0.0869	0.5
Leishmania major	glycerol uptake protein, putative	0.0303	0.0869	0.5
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0869	0.0869
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0303	0.0869	0.0869
Brugia malayi	Zinc carboxypeptidase family protein	0.0044	0.0065	0.0065
Trypanosoma cruzi	GUP1, putative	0.0303	0.0869	0.5
Leishmania major	glycerol uptake protein, putative	0.0303	0.0869	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0071	0.0071
Loa Loa (eye worm)	hhat protein	0.0303	0.0869	0.0869
Trypanosoma cruzi	GUP1, putative	0.0303	0.0869	0.5
Onchocerca volvulus		0.0065	0.013	0.149
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0065	0.013	0.149
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0303	0.0869	0.0869
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0303	0.0869	0.0869
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0303	0.0869	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0303	0.0869	0.5
Schistosoma mansoni	zinc finger protein	0.3237	1	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0303	0.0869	0.0869
Echinococcus granulosus	sterol O acyltransferase 1	0.0541	0.161	0.161
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0303	0.0869	0.5
Loa Loa (eye worm)	MBOAT family protein	0.3237	1	1
Onchocerca volvulus		0.0065	0.013	0.149
Brugia malayi	MBOAT family protein	0.0303	0.0869	0.0869
Echinococcus granulosus	zinc finger protein	0.2935	0.9059	0.9059
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.3237	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0071	0.0071
Schistosoma mansoni	sterol O-acyltransferase 1	0.0541	0.161	0.161
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.3237	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0065	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.0303	0.0869	1
Loa Loa (eye worm)	hypothetical protein	0.0541	0.161	0.161
Brugia malayi	Zinc carboxypeptidase family protein	0.0044	0.0065	0.0065
Brugia malayi	diacylglycerol acyltransferase	0.0303	0.0869	0.0869
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0071	0.0071
Onchocerca volvulus		0.0303	0.0869	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0303	0.0869	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0303	0.0869	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0303	0.0869	0.0869
Brugia malayi	MBOAT family protein	0.0303	0.0869	0.0869
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0303	0.0869	0.5
Brugia malayi	LD47325p	0.0025	0.0006	0.0006
Trypanosoma cruzi	glycerol uptake protein, putative	0.0303	0.0869	0.5
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0303	0.0869	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0303	0.0869	0.0869
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0071	0.0071
Leishmania major	glycerol uptake protein, putative	0.0303	0.0869	0.5
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0303	0.0869	0.0869
Schistosoma mansoni	hypothetical protein	0.0303	0.0869	0.0869
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0303	0.0869	0.5
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0065	0.013	0.013
Schistosoma mansoni	neuropeptide receptor	0.0122	0.0308	0.0308
Onchocerca volvulus		0.0065	0.013	0.149
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0071	0.0071
Trypanosoma brucei	glycerol uptake protein, putative	0.0303	0.0869	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0303	0.0869	0.0869
Echinococcus multilocularis	neuropeptide receptor	0.0122	0.0308	0.0308
Onchocerca volvulus	Carboxypeptidase D homolog	0.0044	0.0065	0.0752
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0303	0.0869	0.0869
Trichomonas vaginalis	porcupine, putative	0.0303	0.0869	1
Echinococcus multilocularis	zinc finger protein	0.2935	0.9059	0.9059
Brugia malayi	MBOAT family protein	0.0303	0.0869	0.0869
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0303	0.0869	0.0869

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.68 uM	In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits	ChEMBL.	1578488
IC50 (binding)	= 0.68 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 59055