TDR Targets

Basic information

Technical information

TDR Targets ID: 328579
Name: 3-(fluoromethyl)-N-(4-hydroxyphenyl)-1,2,3,4- tetrahydroisoquinoline-7-sulfonamide
MW: 336.381 | Formula: C16H17FN2O3S
H donors: 3 H acceptors: 3 LogP: 1.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: FCC1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)O
InChi: 1S/C16H17FN2O3S/c17-9-14-7-11-1-6-16(8-12(11)10-18-14)23(21,22)19-13-2-4-15(20)5-3-13/h1-6,8,14,18-20H,7,9-10H2
InChiKey: BQBUKBOZDURTIG-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
Trypanosoma brucei	aldo-keto reductase, putative	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Mycobacterium ulcerans	oxidoreductase	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase	0.0063	0	0.5
Leishmania major	aldo-keto reductase-like protein	0.0063	0	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0063	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Schistosoma mansoni	pol-related	0.0063	0	0.5
Schistosoma mansoni	aldo-keto reductase	0.0063	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Echinococcus multilocularis	aldo keto reductase	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase	0.0063	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0063	0	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0063	0	0.5
Giardia lamblia	Aldose reductase	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Entamoeba histolytica	aldose reductase, putative	0.0063	0	0.5
Schistosoma mansoni	aldo-keto reductase	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Entamoeba histolytica	aldose reductase, putative	0.0063	0	0.5
Toxoplasma gondii	aldose reductase, putative	0.0063	0	0.5
Giardia lamblia	Aldose reductase	0.0063	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Echinococcus granulosus	hypothetical protein	0.0063	0	0.5
Onchocerca volvulus		0.0063	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0063	0	0.5
Leishmania major	prostaglandin f synthase, putative	0.0063	0	0.5
Entamoeba histolytica	aldose reductase, putative	0.0063	0	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0063	0	0.5
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0063	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 1.46	Calculated partition coefficient (clogP)	ChEMBL.	15317460
Ki (binding)	= 18 uM	Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21	ChEMBL.	15317460
Ki (binding)	= 18 uM	Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21	ChEMBL.	15317460
Ki (binding)	= 280 uM	Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor	ChEMBL.	15317460
Ki (binding)	= 280 uM	Inhibition of [3H]-clonidine binding to rat Alpha2 adrenoceptor	ChEMBL.	15317460
Selectivity (binding)	= 16	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: CHEMBL188782
PubChem: 11348278

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 328579