TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.471 | Formula: C22H28N2O
H donors: 2 H acceptors: 1 LogP: 5.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(cccc1C(C)C)C(C)C)NC1CC1c1ccccc1
InChi: 1S/C22H28N2O/c1-14(2)17-11-8-12-18(15(3)4)21(17)24-22(25)23-20-13-19(20)16-9-6-5-7-10-16/h5-12,14-15,19-20H,13H2,1-4H3,(H2,23,24,25)
InChiKey: ZBUBNJVXRGWYJI-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
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
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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0103	0.0249	0.4381
Toxoplasma gondii	PAN domain-containing protein	0.0202	0.0567	0.0566
Toxoplasma gondii	microneme protein MIC4	0.0202	0.0567	0.0566
Toxoplasma gondii	subtilisin SUB12	0.0202	0.0567	0.0566
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Entamoeba histolytica	hypothetical protein, conserved	0.0026	0.0001	0.5
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0088	0.02	0.2602
Treponema pallidum	polypeptide deformylase (def)	0.1092	0.3419	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0001	0.5
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Toxoplasma gondii	PAN domain-containing protein	0.3144	1	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Toxoplasma gondii	microneme protein, putative	0.0202	0.0567	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0765	1
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0202	0.0567	0.0566
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0026	0.0001	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0682	0.8918
Onchocerca volvulus		0.0202	0.0567	1
Onchocerca volvulus		0.0202	0.0567	1
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.0765	1
Toxoplasma gondii	microneme protein MIC17B	0.0202	0.0567	0.0566
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Echinococcus granulosus	glycoprotein Antigen 5	0.0103	0.0249	0.3249
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Echinococcus multilocularis	enteropeptidase	0.0103	0.0249	0.3249
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Echinococcus granulosus	transmembrane protease serine 3	0.0103	0.0249	0.3249
Loa Loa (eye worm)	PAN domain-containing protein	0.0202	0.0567	0.7416
Toxoplasma gondii	PAN domain-containing protein	0.0202	0.0567	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0103	0.0249	0.3249
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0141	0.1828
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0028	0.0009	0.0008
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.1092	0.3419	0.5
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0417	0.1254	1
Plasmodium vivax	peptide deformylase, putative	0.1092	0.3419	1
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.1092	0.3419	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0202	0.0567	0.0566
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.1092	0.3419	0.5
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0103	0.0249	0.3249
Toxoplasma gondii	hypothetical protein	0.0202	0.0567	0.0566
Toxoplasma gondii	microneme protein MIC17A	0.0202	0.0567	0.0566
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Chlamydia trachomatis	peptide deformylase	0.1092	0.3419	0.5
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Toxoplasma gondii	hypothetical protein	0.0202	0.0567	0.0566
Onchocerca volvulus		0.0103	0.0249	0.4381
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Toxoplasma gondii	hypothetical protein	0.1092	0.3419	0.3419
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0202	0.0567	0.0566
Echinococcus multilocularis	glycoprotein Antigen 5	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Toxoplasma gondii	PAN domain-containing protein	0.0202	0.0567	0.0566
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0001	0.5
Onchocerca volvulus		0.0202	0.0567	1
Plasmodium falciparum	peptide deformylase	0.1092	0.3419	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.0765	1
Onchocerca volvulus		0.0103	0.0249	0.4381
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.0765	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0103	0.0249	0.3249
Onchocerca volvulus		0.0202	0.0567	1
Toxoplasma gondii	PLU-1 family protein	0.0038	0.0042	0.0041
Echinococcus granulosus	Mastin	0.0103	0.0249	0.3249
Schistosoma mansoni	hypothetical protein	0.0103	0.0249	0.3249
Onchocerca volvulus		0.0202	0.0567	1
Onchocerca volvulus		0.0202	0.0567	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Echinococcus granulosus	lysine specific demethylase 5A	0.0069	0.0141	0.1828
Leishmania major	polypeptide deformylase-like protein, putative	0.0417	0.1254	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0202	0.0567	0.7416
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Brugia malayi	Trypsin-like protease protein 5	0.0103	0.0249	0.4381
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Loa Loa (eye worm)	trypsin family protein	0.0103	0.0249	0.3249
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Onchocerca volvulus		0.0202	0.0567	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.0136	0.1767
Trypanosoma brucei	Peptide deformylase 2	0.0417	0.1254	1
Brugia malayi	Trypsin family protein	0.0103	0.0249	0.4381
Echinococcus granulosus	enteropeptidase	0.0103	0.0249	0.3249
Onchocerca volvulus		0.0103	0.0249	0.4381
Onchocerca volvulus		0.0202	0.0567	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0001	0.5
Echinococcus multilocularis	transmembrane protease serine 3	0.0103	0.0249	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Trypanosoma brucei	Polypeptide deformylase 1	0.0417	0.1254	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Toxoplasma gondii	microneme protein MIC17C	0.0202	0.0567	0.0566
Schistosoma mansoni	hypothetical protein	0.0103	0.0249	0.3249
Loa Loa (eye worm)	PAN domain-containing protein	0.0202	0.0567	0.7416
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0417	0.1254	1
Onchocerca volvulus		0.0202	0.0567	1
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0088	0.02	0.2602
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0001	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0417	0.1254	1
Brugia malayi	Trypsin family protein	0.0103	0.0249	0.4381
Onchocerca volvulus		0.0202	0.0567	1
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0026	0.0001	0.5
Onchocerca volvulus		0.0103	0.0249	0.4381
Loa Loa (eye worm)	jmjC domain-containing protein	0.0108	0.0264	0.3442
Trichomonas vaginalis	porcupine, putative	0.0026	0.0001	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0141	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Entamoeba histolytica	hypothetical protein	0.0026	0.0001	0.5
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0103	0.0249	0.4381
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0249	0.3249
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0567	0.7416
Onchocerca volvulus		0.0103	0.0249	0.4381
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Brugia malayi	Trypsin family protein	0.0103	0.0249	0.4381
Onchocerca volvulus		0.0103	0.0249	0.4381
Loa Loa (eye worm)	PAN domain-containing protein	0.0202	0.0567	0.7416
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0026	0.0001	0.0003
Loa Loa (eye worm)	PAN domain-containing protein	0.0202	0.0567	0.7416
Echinococcus multilocularis	Mastin	0.0103	0.0249	0.3249
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0026	0.0001	0.5
Brugia malayi	Trypsin family protein	0.0103	0.0249	0.4381
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Brugia malayi	jmjC domain containing protein	0.0108	0.0264	0.4642
Brugia malayi	PAN domain containing protein	0.0202	0.0567	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0417	0.1254	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0103	0.0249	0.3249
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.0249	0.3249
Mycobacterium ulcerans	peptide deformylase	0.1092	0.3419	1
Onchocerca volvulus		0.0202	0.0567	1
Entamoeba histolytica	vacuolar protein sorting 26	0.0026	0.0001	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 uM	In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits	ChEMBL.	8230120
IC50 (binding)	= 2 uM	In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits	ChEMBL.	8230120

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.

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

Detailed information for compound 185488