TDR Targets

Basic information

Technical information

TDR Targets ID: 331885
Name: 1-(4-ethylsulfanyl-2,5-dimethoxyphenyl)-N-met hylpropan-2-amine
MW: 269.403 | Formula: C14H23NO2S
H donors: 1 H acceptors: 0 LogP: 3.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCSc1cc(OC)c(cc1OC)CC(NC)C
InChi: 1S/C14H23NO2S/c1-6-18-14-9-12(16-4)11(7-10(2)15-3)8-13(14)17-5/h8-10,15H,6-7H2,1-5H3
InChiKey: RXMRQMALCRZCOI-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

1-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)-N-methyl-propan-2-amine
1-[4-(ethylthio)-2,5-dimethoxyphenyl]-N-methyl-2-propanamine
[2-[4-(ethylthio)-2,5-dimethoxy-phenyl]-1-methyl-ethyl]-methyl-amine
1-[4-(ethylthio)-2,5-dimethoxyphenyl]-N-methylpropan-2-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Monoamine oxidase A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	526 aa	518 aa	22.4 %
Dictyostelium discoideum	amine oxidase	Monoamine oxidase A	526 aa	491 aa	31.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	526 aa	524 aa	22.9 %
Brugia malayi	amine oxidase, flavin-containing family protein	Monoamine oxidase A	526 aa	464 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0661	0.0661
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0031	0.0266
Plasmodium falciparum	pyruvate kinase 2	0.0017	0.0031	0.0796
Loa Loa (eye worm)	transcription factor SMAD2	0.0238	0.4943	0.4943
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.001	0.0016
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0394	0.0394
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0211	0.1792
Schistosoma mansoni	smad	0.0016	0.001	0.001
Giardia lamblia	Pyruvate kinase	0.0033	0.0394	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0293	0.6162	0.6162
Loa Loa (eye worm)	hypothetical protein	0.005	0.0756	0.0756
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0394	0.3346
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0025	0.0211	0.5355
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0211	0.5355
Schistosoma mansoni	tyrosinase precursor	0.0465	1	1
Mycobacterium ulcerans	formate hydrogenlyase HycD	0.0079	0.1402	0.1768
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.7629	1
Echinococcus granulosus	pyruvate kinase	0.0017	0.0031	0.0051
Schistosoma mansoni	NADH dehydrogenase subunit 1	0.0079	0.1402	0.1402
Loa Loa (eye worm)	ShTK domain-containing protein	0.0465	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.1177	0.1177
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0394	0.3346
Schistosoma mansoni	smad1 5 8 and	0.0016	0.001	0.001
Leishmania major	pyruvate kinase	0.0033	0.0394	0.3346
Entamoeba histolytica	hypothetical protein	0.0037	0.0482	0.3747
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0661	0.5617
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0065	0.1656
Plasmodium vivax	pyruvate kinase 2, putative	0.0017	0.0031	0.0796
Loa Loa (eye worm)	NADH dehydrogenase subunit 1	0.0079	0.1402	0.1402
Chlamydia trachomatis	pyruvate kinase	0.0033	0.0394	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0465	1	1
Brugia malayi	NADH dehydrogenase subunit 1, identical	0.0079	0.1402	0.1402
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase subunit H	0.0293	0.6162	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0394	0.0187
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1177	1
Onchocerca volvulus		0.0465	1	1
Brugia malayi	Common central domain of tyrosinase family protein	0.0465	1	1
Schistosoma mansoni	tyrosinase precursor	0.0465	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0482	0.0482
Echinococcus granulosus	pyruvate kinase	0.0017	0.0031	0.0051
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0065	0.1656
Mycobacterium ulcerans	oxidoreductase	0.0025	0.0211	0.0193
Echinococcus multilocularis		0.0025	0.0211	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Plasmodium falciparum	pyruvate kinase	0.0033	0.0394	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0465	1	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0465	1	1
Schistosoma mansoni	pyruvate kinase	0.0017	0.0031	0.0031
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0394	0.0187
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0482	0.0782
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0025	0.0211	0.0211
Toxoplasma gondii	exonuclease III APE	0.0019	0.0065	0.1656
Plasmodium falciparum	protoporphyrinogen oxidase	0.0025	0.0211	0.5355
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0394	0.3346
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0025	0.0211	0.0193
Mycobacterium tuberculosis	Possible formate hydrogenlyase HycD (FHL)	0.0079	0.1402	0.1984
Brugia malayi	amine oxidase, flavin-containing family protein	0.0025	0.0211	0.0211
Schistosoma mansoni	smad1 5 8 and	0.0016	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Brugia malayi	hypothetical protein	0.0079	0.1402	0.1402
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0394	0.0394
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.1177	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0394	0.3346
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.0394	0.0557
Echinococcus multilocularis	Smad4	0.0016	0.001	0.0083
Brugia malayi	hypothetical protein	0.0037	0.0482	0.0482
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0756	0.0756
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0482	0.4094
Echinococcus granulosus	NADH dehydrogenase subunit 1	0.0293	0.6162	1
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0031	0.0266
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1177	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0333	0.7067	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0065	0.0065
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0661	0.0661
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0065	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1177	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0482	0.0482
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.1177	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0169	0.0169
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H)	0.0293	0.6162	0.872
Mycobacterium ulcerans	NADH dehydrogenase subunit H	0.0293	0.6162	0.8061
Schistosoma mansoni	amine oxidase	0.0025	0.0211	0.0211
Mycobacterium tuberculosis	Possible oxidoreductase	0.0025	0.0211	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0065	0.0554
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.001	0.001
Schistosoma mansoni	amine oxidase	0.0025	0.0211	0.0211
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0211	0.0342
Entamoeba histolytica	hypothetical protein	0.0037	0.0482	0.3747
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0534	0.0866
Entamoeba histolytica	hypothetical protein	0.0037	0.0482	0.3747
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0661	0.0661
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.7629	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.0394	0.0394
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0394	0.0394
Loa Loa (eye worm)	ShTK domain-containing protein	0.0465	1	1
Brugia malayi	MH2 domain containing protein	0.0016	0.001	0.001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0661	0.1073
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0065	0.0554
Onchocerca volvulus		0.0079	0.1402	0.1217
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0065	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0394	0.0394
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0025	0.0211	0.1792
Mycobacterium ulcerans	monoamine oxidase	0.0025	0.0211	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0406	0.0406
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0661	0.0661
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0756	0.0756
Schistosoma mansoni	hypothetical protein	0.0034	0.0406	0.0406
Echinococcus granulosus	smad	0.0016	0.001	0.0016
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.1177	0.1177
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0025	0.0211	0.0342
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0394	0.0394
Leishmania major	pyruvate kinase	0.0033	0.0394	0.3346
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0031	0.0266
Echinococcus granulosus	pyruvate kinase	0.0033	0.0394	0.0639
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0065	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0394	1
Brugia malayi	MH1 domain containing protein	0.0016	0.001	0.001
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0065	0.0106
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.1177	0.1911
Entamoeba histolytica	hypothetical protein	0.0037	0.0482	0.3747
Brugia malayi	SWIRM domain containing protein	0.0025	0.0211	0.0211
Toxoplasma gondii	histone lysine-specific demethylase	0.0025	0.0211	0.5355
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0394	0.0187
Brugia malayi	Smad1	0.0016	0.001	0.001
Mycobacterium ulcerans	dehydrogenase	0.0025	0.0211	0.0193
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0025	0.0211	0.0211
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0661	0.1073
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0065	0.0554
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.001	0.0016
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0406	0.0406
Brugia malayi	hypothetical protein	0.0025	0.0211	0.0211
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0756	0.0756
Loa Loa (eye worm)	tyrosinase 1	0.0465	1	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0025	0.0211	0.1792
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.001	0.001
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0211	0.5355
Brugia malayi	NADH dehydrogenase subunit 1	0.0079	0.1402	0.1402
Echinococcus multilocularis	smad	0.0016	0.001	0.0083
Onchocerca volvulus		0.0079	0.1402	0.1217
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0025	0.0211	0.5355
Onchocerca volvulus		0.0465	1	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0394	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0238	0.4943	0.4943
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0394	0.3346
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.0211	0.0299
Brugia malayi	MH2 domain containing protein	0.0016	0.001	0.001
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0394	0.3346
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0394	1
Onchocerca volvulus		0.0465	1	1
Echinococcus granulosus	pyruvate kinase	0.0033	0.0394	0.0639
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0534	0.4533
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0025	0.0211	0.5355
Entamoeba histolytica	pyruvate kinase, putative	0.0023	0.0169	0.0929
Schistosoma mansoni	Smad4	0.0016	0.001	0.001
Brugia malayi	MH1 domain containing protein	0.0016	0.001	0.001
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.0394	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.001	0.0083
Loa Loa (eye worm)	Smad1	0.0016	0.001	0.001
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0065	0.0934
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0661	0.5617
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0025	0.0211	0.5355
Schistosoma mansoni	smad1 5 8 and	0.0016	0.001	0.001
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0025	0.0211	0.1792
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0465	1	1
Echinococcus multilocularis	pyruvate kinase	0.0026	0.0237	0.2013
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Schistosoma mansoni	ap endonuclease	0.0019	0.0065	0.0065
Leishmania major	UDP-galactopyranose mutase	0.0025	0.0211	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.0169	0.0169
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.1177	0.1177
Mycobacterium ulcerans	pyruvate kinase	0.0033	0.0394	0.0435
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0661	0.0661
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0065	0.0554
Brugia malayi	MH2 domain containing protein	0.0238	0.4943	0.4943
Schistosoma mansoni	pyruvate kinase	0.0033	0.0394	0.0394
Echinococcus granulosus	pyruvate kinase	0.0017	0.0031	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0211	0.0211
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0394	0.0394
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.001	0.0083
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0025	0.0211	0.5355
Onchocerca volvulus		0.0465	1	1
Echinococcus granulosus	Smad4	0.0016	0.001	0.0016
Toxoplasma gondii	pyruvate kinase PyKII	0.0017	0.0031	0.0796
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.1177	1
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0394	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.4 uM	Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension	ChEMBL.	15801832
IC50 (binding)	= 1.4 uM	Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension	ChEMBL.	15801832

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

PubChem: 11460934

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 331885