TDR Targets

Basic information

Technical information

TDR Targets ID: 218603
Name: 2-(3,5-dimethoxy-4-propoxyphenyl)ethanamine
MW: 239.311 | Formula: C13H21NO3
H donors: 1 H acceptors: 0 LogP: 2.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1c(OC)cc(cc1OC)CCN
InChi: 1S/C13H21NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3
InChiKey: HYWLMSUAZVDUFW-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

2-(3,5-dimethoxy-4-propoxy-phenyl)ethanamine
2-(3,5-dimethoxy-4-propoxy-phenyl)ethylamine

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
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.259	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.2025	0.2025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.6371	0.6371
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0103	0.6371	0.6371
Schistosoma mansoni	hypothetical protein	0.0018	0.067	0.067
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.259	1
Schistosoma mansoni	hypothetical protein	0.0038	0.2025	0.2025
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.067	0.067
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0063	0.3708	0.3708
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0124	0.7728	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.067	0.067
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0548	0.0548
Schistosoma mansoni	hypothetical protein	0.0018	0.067	0.067
Loa Loa (eye worm)	acetyltransferase	0.0158	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0106	0.0106
Leishmania major	hypothetical protein, conserved	0.0058	0.3363	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0058	0.3363	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Schistosoma mansoni	cpg binding protein	0.0063	0.3708	0.3708
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.002	0.0804	0.0804
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.259	0.2668
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	0.6371	0.6564
Onchocerca volvulus		0.0063	0.3708	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0058	0.3363	0.1504
Schistosoma mansoni	hypothetical protein	0.0018	0.067	0.067
Schistosoma mansoni	cpg binding protein	0.0067	0.3948	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0018	0.067	0.067
Echinococcus multilocularis	GPCR, family 2	0.0018	0.067	0.067
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.2333	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.6371	0.6371
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.3193	0.3193
Trypanosoma brucei	PAB1-binding protein , putative	0.0058	0.3363	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.3363	0.5
Echinococcus multilocularis	cpg binding protein	0.0067	0.3948	0.3948
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.3193	0.3193
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0103	0.6371	0.6371
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0548	0.0564
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.3363	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.067	0.067
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.067	0.067
Echinococcus granulosus	GPCR family 2	0.0018	0.067	0.0691
Schistosoma mansoni	hypothetical protein	0.0026	0.1234	0.1234
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0026	0.1234	0.1234
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	0.6371	0.6371
Brugia malayi	hypothetical protein	0.0038	0.1995	0.1995
Echinococcus granulosus	cpg binding protein	0.0067	0.3948	0.4068
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0548	0.0548
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0548	0.0564
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0456	0.1714
Trichomonas vaginalis	helicase, putative	0.0014	0.0456	0.1714
Schistosoma mansoni	hypothetical protein	0.0018	0.067	0.067
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Schistosoma mansoni	cpg binding protein	0.0067	0.3948	0.3948
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0154	0.9706	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	0.6371	0.6371
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0548	0.0548
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.3193	0.3193
Brugia malayi	CXXC zinc finger family protein	0.0063	0.3708	0.3708
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Loa Loa (eye worm)	hypothetical protein	0.0058	0.3363	0.3363
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.002	0.0804	0.0829
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0456	0.1714
Loa Loa (eye worm)	hypothetical protein	0.0056	0.3193	0.3193
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.067	0.0691
Brugia malayi	hypothetical protein	0.0058	0.3363	0.3363
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.6371	0.6371
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0134	0.8423	0.8423
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0026	0.1234	0.1272
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.2333	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.3363	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.067	0.0691
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0456	0.1714
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.3363	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	0.6371	0.6564
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0456	0.1714
Loa Loa (eye worm)	histone methyltransferase	0.002	0.0804	0.0804
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.067	0.067
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2025	0.2025
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0788	0.0788

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 7	Compound tested for hallucinogenic activity in humans was reported; Value reported in (A)= Mescaline units	ChEMBL.	9748359
Activity (functional)	= 7	Compound tested for hallucinogenic activity in humans was reported; Value reported in (A)= Mescaline units	ChEMBL.	9748359
Activity (functional)	= 6 MU	Hallucinogenic activity i.e; ratio of effective dose of mescaline to the effective dose of the compound was determined in human	ChEMBL.	2299636
Activity (functional)	= 6 MU	Hallucinogenic activity i.e; ratio of effective dose of mescaline to the effective dose of the compound was determined in human	ChEMBL.	2299636
Log activity (functional)	= 0.778	Log value of hallucinogenic activity was determined	ChEMBL.	2299636
Relative activity (functional)	= 10	Psychotomimetic potency of compound relative to that of mescaline (Human potency of mescaline = 1 MU)	ChEMBL.	6737431
Relative activity (functional)	= 10	Psychotomimetic potency of compound relative to that of mescaline (Human potency of mescaline = 1 MU)	ChEMBL.	6737431

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: CHEMBL340765
PubChem: 15102790

Bibliographic References

3 literature references were 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 218603