TDR Targets

Basic information

Technical information

TDR Targets ID: 932604
Name: (E)-1-[4-(2-diethylaminoethoxy)phenyl]-3-phen ylprop-2-en-1-one
MW: 323.429 | Formula: C21H25NO2
H donors: 0 H acceptors: 1 LogP: 4.43 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCOc1ccc(cc1)C(=O)/C=C/c1ccccc1)CC
InChi: 1S/C21H25NO2/c1-3-22(4-2)16-17-24-20-13-11-19(12-14-20)21(23)15-10-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3/b15-10+
InChiKey: LZBQTJUASOHOGJ-XNTDXEJSSA-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

1-[4-(2-diethylaminoethoxy)phenyl]-3-phenylprop-2-en-1-one
1-[4-(2-diethylaminoethoxy)phenyl]-3-phenyl-prop-2-en-1-one
(E)-1-[4-(2-diethylaminoethoxy)phenyl]-3-phenyl-prop-2-en-1-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.2875	0.3706
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0026	0.0405	0.0522
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.815	0.815
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.9377	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2875	0.2875
Loa Loa (eye worm)	carboxylesterase	0.0082	0.2875	0.2875
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1255	0.1255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1255	0.1618
Mycobacterium tuberculosis	Conserved protein	0.0026	0.0405	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0284	0.0366
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0542	0.0698
Brugia malayi	hypothetical protein	0.0033	0.073	0.073
Brugia malayi	Carboxylesterase family protein	0.0082	0.2875	0.2875
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1255	0.1255
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0284	0.0366
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1533	0.1291
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1255	0.1618
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1255	0.1618
Schistosoma mansoni	kinase	0.0098	0.3583	0.4618
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0405	0.5
Leishmania major	hypothetical protein, conserved	0.0224	0.9147	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.2502	0.3224
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0026	0.0405	0.5
Leishmania major	hypothetical protein, conserved	0.0051	0.1533	0.1291
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3471	0.3417
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2875	0.3706
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0542	0.0542
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0193	0.7759	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0542	0.0698
Loa Loa (eye worm)	transcription factor SMAD2	0.0244	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.2875	0.2875
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.1533	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0193	0.7759	0.8169
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1583	0.1583
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0542	0.0698
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.2502	0.3224
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2875	0.2875
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2875	0.3706
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0026	0.0405	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Loa Loa (eye worm)	MH2 domain-containing protein	0.0244	1	1
Brugia malayi	hypothetical protein	0.0051	0.1533	0.1533
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1583	0.1583
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1583	0.1583
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.085	0.085
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0026	0.0405	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0224	0.9147	1
Schistosoma mansoni	hypothetical protein	0.0073	0.2502	0.3224
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0495	0.0638
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1533	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0193	0.7759	1
Giardia lamblia	Kinase, PLK	0.0193	0.7759	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0193	0.7759	0.8412
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Trypanosoma brucei	polo-like protein kinase	0.0193	0.7759	0.8177
Trypanosoma cruzi	hypothetical protein, conserved	0.0224	0.9147	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.085	0.085
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3471	0.3417
Brugia malayi	Pre-SET motif family protein	0.0029	0.0542	0.0542
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0405	0.5
Schistosoma mansoni	hypothetical protein	0.0023	0.0284	0.0366
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.2502	0.3224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1255	0.1618
Echinococcus granulosus	citrate lyase subunit beta protein	0.0026	0.0405	0.0522
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0542	0.0698
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1533	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0542	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1533	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1583	0.1583
Schistosoma mansoni	serine/threonine protein kinase	0.0193	0.7759	1
Brugia malayi	hypothetical protein	0.0073	0.2502	0.2502
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.2875	0.3706
Trypanosoma cruzi	hypothetical protein, conserved	0.0224	0.9147	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0193	0.7759	0.7759
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.2875	0.3706
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2875	0.3706
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0193	0.7759	0.7759
Trypanosoma cruzi	polo-like protein kinase, putative	0.0193	0.7759	0.8412
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0193	0.7759	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0542	0.0698
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0026	0.0405	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1255	0.1618
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.1533	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2875	0.3706
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1533	0.1291
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1255	0.1618
Schistosoma mansoni	hypothetical protein	0.0036	0.085	0.1096
Brugia malayi	Pre-SET motif family protein	0.0202	0.815	0.815
Onchocerca volvulus		0.0229	0.9377	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1255	0.1618
Brugia malayi	Carboxylesterase family protein	0.0082	0.2875	0.2875
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0193	0.7759	0.8412
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0542	0.0698
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197
Trichomonas vaginalis	CAMK family protein kinase	0.0193	0.7759	0.8197

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.63 uM	Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 25 mins by Ellman's method	ChEMBL.	25260958
IC50 (binding)	= 31.59 uM	Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 25 mins by Ellman's method	ChEMBL.	25260958

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: CHEMBL3337471

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 932604