TDR Targets

Basic information

Technical information

TDR Targets ID: 328017
Name: N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-te trahydroisoquinoline-7-sulfonamide
MW: 316.392 | Formula: C14H21FN2O3S
H donors: 2 H acceptors: 2 LogP: 0.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCNS(=O)(=O)c1ccc2c(c1)CNC(C2)CF
InChi: 1S/C14H21FN2O3S/c1-2-20-6-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3
InChiKey: MYKBAIMYROWABI-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
Homo sapiens	phenylethanolamine N-methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	NNMT/PNMT/TEMT family protein	phenylethanolamine N-methyltransferase	282 aa	257 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tyrosine kinase	0.0081	0.2215	0.4966
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Giardia lamblia	Beta tubulin	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0016	0.0215	1
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0016	0.0215	0.0215
Trichomonas vaginalis	tubulin alpha chain, putative	0.0016	0.0215	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin gamma 1 chain	0.0016	0.0215	0.0453
Schistosoma mansoni	alpha tubulin	0.0016	0.0215	0.0453
Brugia malayi	Tubulin alpha-2 chain	0.0016	0.0215	0.0215
Echinococcus multilocularis	tubulin alpha chain	0.0016	0.0215	0.0453
Echinococcus multilocularis	tubulin alpha 1C chain	0.0016	0.0215	0.0453
Trypanosoma brucei	beta tubulin	0.0016	0.0215	1
Schistosoma mansoni	tyrosine kinase	0.0083	0.2275	0.5101
Echinococcus granulosus	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Loa Loa (eye worm)	tubulin beta-4 chain	0.0016	0.0215	0.0215
Trypanosoma brucei	alpha tubulin	0.0016	0.0215	1
Trypanosoma brucei	epsilon tubulin	0.0016	0.0215	1
Plasmodium vivax	tubulin alpha chain, putative	0.0016	0.0215	0.5
Schistosoma mansoni	alpha tubulin	0.0016	0.0215	0.0453
Echinococcus granulosus	alpha tubulin	0.0016	0.0215	0.0453
Toxoplasma gondii	beta-tubulin, putative	0.0016	0.0215	0.5
Plasmodium falciparum	alpha tubulin 2	0.0016	0.0215	0.5
Entamoeba histolytica	tubulin family protein	0.0016	0.0215	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0083	0.2275	0.5101
Loa Loa (eye worm)	BEN-1 protein	0.0016	0.0215	0.0215
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0016	0.0215	0.0453
Echinococcus granulosus	tubulin subunit beta	0.0016	0.0215	0.0453
Brugia malayi	alpha-tubulin	0.0016	0.0215	0.0215
Toxoplasma gondii	beta-1 tubulin, putative	0.0016	0.0215	0.5
Entamoeba histolytica	tubulin alpha chain, putative	0.0016	0.0215	0.5
Echinococcus multilocularis	tubulin gamma 1 chain	0.0016	0.0215	0.0453
Plasmodium falciparum	alpha tubulin 1	0.0016	0.0215	0.5
Plasmodium falciparum	tubulin gamma chain	0.0016	0.0215	0.5
Giardia lamblia	Beta tubulin	0.0016	0.0215	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0016	0.0215	0.0453
Trypanosoma brucei	beta tubulin	0.0016	0.0215	1
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0215	0.0215
Trypanosoma brucei	epsilon tubulin	0.0016	0.0215	1
Loa Loa (eye worm)	BEN-1 protein	0.0016	0.0215	0.0215
Echinococcus multilocularis	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin gamma chain, putative	0.0016	0.0215	1
Giardia lamblia	Alpha-tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0016	0.0215	0.0453
Echinococcus granulosus	epidermal growth factor receptor	0.0083	0.2275	0.5101
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0016	0.0215	0.0453
Echinococcus granulosus	tubulin alpha chain	0.0016	0.0215	0.0453
Echinococcus granulosus	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Trypanosoma brucei	epsilon tubulin	0.0016	0.0215	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.005	0.1253	0.2795
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Trypanosoma cruzi	alpha tubulin, putative	0.0016	0.0215	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0016	0.0215	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0016	0.0215	0.0215
Schistosoma mansoni	tyrosine kinase	0.0153	0.4447	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Entamoeba histolytica	tubulin gamma chain	0.0016	0.0215	0.5
Brugia malayi	beta-tubulin, identical	0.0016	0.0215	0.0215
Echinococcus granulosus	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Plasmodium vivax	tubulin gamma chain, putative	0.0016	0.0215	0.5
Plasmodium falciparum	tubulin beta chain	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0016	0.0215	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Loa Loa (eye worm)	SRC-1	0.001	0.0014	0.0014
Leishmania major	epsilon tubulin, putative	0.0016	0.0215	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0016	0.0215	0.0215
Trypanosoma brucei	alpha tubulin	0.0016	0.0215	1
Echinococcus multilocularis	tubulin subunit TubB	0.0016	0.0215	0.0453
Plasmodium vivax	tubulin epsilon chain, putative	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0016	0.0215	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0016	0.0215	0.0453
Echinococcus multilocularis	tubulin subunit beta	0.0016	0.0215	0.0453
Trypanosoma brucei	beta tubulin	0.0016	0.0215	1
Loa Loa (eye worm)	tubulin alpha chain	0.0016	0.0215	0.0215
Plasmodium falciparum	tubulin epsilon chain, putative	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin gamma chain, putative	0.0016	0.0215	1
Loa Loa (eye worm)	tubulin gamma chain	0.0016	0.0215	0.0215
Onchocerca volvulus		0.0009	0	0.5
Echinococcus multilocularis	beta tubulin	0.0016	0.0215	0.0453
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0016	0.0215	0.0453
Loa Loa (eye worm)	beta-tubulin	0.0016	0.0215	0.0215
Echinococcus multilocularis	tubulin alpha 3 chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0016	0.0215	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0016	0.0215	0.0453
Echinococcus multilocularis	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Entamoeba histolytica	tubulin family protein	0.0016	0.0215	0.5
Trypanosoma brucei	alpha tubulin	0.0016	0.0215	1
Brugia malayi	Tubulin alpha-2 chain	0.0016	0.0215	0.0215
Loa Loa (eye worm)	tubulin alpha chain	0.0016	0.0215	0.0215
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Brugia malayi	Tubulin alpha chain	0.0016	0.0215	0.0215
Giardia lamblia	Gamma tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin alpha chain, putative	0.0016	0.0215	1
Schistosoma mansoni	tyrosine kinase	0.0081	0.2215	0.4966
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Brugia malayi	tubulin alpha-2 chain	0.0016	0.0215	0.0215
Trypanosoma cruzi	epsilon tubulin, putative	0.0016	0.0215	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0016	0.0215	0.0453
Echinococcus multilocularis	tubulin alpha chain	0.0016	0.0215	0.0453
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Echinococcus multilocularis	tubulin epsilon chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Trypanosoma cruzi	tubulin gamma chain	0.0016	0.0215	0.5
Schistosoma mansoni	tubulin subunit epsilon	0.0016	0.0215	0.0453
Giardia lamblia	Beta tubulin	0.0016	0.0215	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0016	0.0215	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Brugia malayi	Tubulin gamma chain	0.0016	0.0215	0.0215
Echinococcus granulosus	beta tubulin	0.0016	0.0215	0.0453
Echinococcus granulosus	tubulin alpha chain	0.0016	0.0215	0.0453
Echinococcus granulosus	beta tubulin	0.0016	0.0215	0.0453
Brugia malayi	Protein kinase domain containing protein	0.005	0.1253	0.1253
Echinococcus multilocularis	hypothetical protein	0.0016	0.0215	0.0453
Schistosoma mansoni	alpha tubulin	0.0016	0.0215	0.0453
Echinococcus granulosus	tubulin alpha 1C chain	0.0016	0.0215	0.0453
Loa Loa (eye worm)	TK/INSR protein kinase	0.005	0.1253	0.1253
Trypanosoma brucei	beta tubulin	0.0016	0.0215	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin, putative	0.0016	0.0215	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0016	0.0215	0.0453
Echinococcus granulosus	insulin receptor	0.005	0.1253	0.2795
Trypanosoma brucei	alpha tubulin	0.0016	0.0215	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0014	0.0014
Echinococcus granulosus	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.005	0.1253	0.2795
Echinococcus granulosus	tubulin alpha chain	0.0016	0.0215	0.0453
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0016	0.0215	0.0453
Leishmania major	gamma-tubulin	0.0016	0.0215	0.5
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0153	0.4447	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0016	0.0215	0.0453
Echinococcus granulosus	peroxisome assembly protein 26	0.0016	0.0215	0.0453
Plasmodium vivax	tubulin beta chain, putative	0.0016	0.0215	0.5
Entamoeba histolytica	tubulin alpha-1 chain	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Brugia malayi	tubulin alpha chain - mouse	0.0016	0.0215	0.0215
Brugia malayi	SRC-1	0.001	0.0014	0.0014
Echinococcus granulosus	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Trypanosoma brucei	tubulin gamma chain	0.0016	0.0215	1
Schistosoma mansoni	tubulin subunit alpha	0.0016	0.0215	0.0453
Echinococcus multilocularis		0.0047	0.1173	0.2614
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin alpha chain	0.0016	0.0215	0.0453
Plasmodium vivax	tubulin alpha chain, putative	0.0016	0.0215	0.5
Brugia malayi	Tubulin beta-1 chain	0.0016	0.0215	0.0215
Echinococcus multilocularis	tubulin alpha	0.0016	0.0215	0.0453
Echinococcus granulosus	tubulin alpha 1C chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0016	0.0215	0.0215
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Schistosoma mansoni	tyrosine kinase	0.005	0.1253	0.2795
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Schistosoma mansoni	tyrosine kinase	0.005	0.1253	0.2795
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0016	0.0215	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0016	0.0215	1
Schistosoma mansoni	tyrosine kinase	0.0083	0.2275	0.5101
Echinococcus granulosus	tubulin alpha chain	0.0016	0.0215	0.0453
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0016	0.0215	0.0215
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0153	0.4447	0.4447
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0016	0.0215	1
Echinococcus granulosus	tubulin alpha	0.0016	0.0215	0.0453
Echinococcus multilocularis	tubulin alpha chain	0.0016	0.0215	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Echinococcus multilocularis	beta tubulin	0.0016	0.0215	0.0453
Echinococcus multilocularis	insulin receptor	0.005	0.1253	0.2795
Giardia lamblia	Alpha-tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	tubulin epsilon chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Schistosoma mansoni	tubulin subunit beta	0.0016	0.0215	0.0453
Trichomonas vaginalis	tubulin beta chain, putative	0.0016	0.0215	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0016	0.0215	0.0453
Toxoplasma gondii	alpha tubulin TUBA1	0.0016	0.0215	0.5
Trypanosoma brucei	beta tubulin	0.0016	0.0215	1
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0153	0.4447	0.4447
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0016	0.0215	0.0453
Echinococcus granulosus	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Echinococcus granulosus	epidermal growth factor receptor	0.0153	0.4447	1
Toxoplasma gondii	beta tubulin	0.0016	0.0215	0.5
Schistosoma mansoni	tyrosine kinase	0.0081	0.2215	0.4966
Echinococcus granulosus	Tubulin beta 2C chain	0.0016	0.0215	0.0453
Leishmania major	alpha tubulin	0.0016	0.0215	0.5
Leishmania major	beta tubulin	0.0016	0.0215	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0083	0.2275	0.5101
Loa Loa (eye worm)	tubulin beta chain	0.0016	0.0215	0.0215

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 1.19	Calculated partition coefficient (clogP)	ChEMBL.	15317460
Ki (binding)	= 0.56 uM	Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21	ChEMBL.	15317460
Ki (binding)	= 0.56 uM	Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21	ChEMBL.	15317460
Ki (binding)	= 440 uM	Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor	ChEMBL.	15317460
Ki (binding)	= 440 uM	Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor	ChEMBL.	15317460
Selectivity (binding)	= 790	Ratio of Ki for PNMT to that of alpha2-adrenoceptor was determined	ChEMBL.	15317460

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: CHEMBL185992
PubChem: 10425899

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 328017