TDR Targets

Basic information

Technical information

TDR Targets ID: 57441
Name: 3-(fluoromethyl)-7-iodo-1,2,3,4-tetrahydroiso quinoline
MW: 291.104 | Formula: C10H11FIN
H donors: 1 H acceptors: 0 LogP: 2.39 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: FCC1NCc2c(C1)ccc(c2)I
InChi: 1S/C10H11FIN/c11-5-10-4-7-1-2-9(12)3-8(7)6-13-10/h1-3,10,13H,4-6H2
InChiKey: VNLSZKOFVZLVCH-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
Bos taurus	Phenylethanolamine N-methyltransferase	Starlite/ChEMBL	References
Homo sapiens	phenylethanolamine N-methyltransferase	Starlite/ChEMBL	References
Rattus norvegicus	Adrenergic receptor alpha-2	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	283 aa	254 aa	26.0 %
Brugia malayi	NNMT/PNMT/TEMT family protein	phenylethanolamine N-methyltransferase	282 aa	257 aa	26.5 %
Echinococcus multilocularis	serotonin receptor	Adrenergic receptor alpha-2	450 aa	426 aa	31.9 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adrenergic receptor alpha-2	450 aa	433 aa	27.9 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Adrenergic receptor alpha-2	450 aa	473 aa	24.1 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	420 aa	19.8 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	476 aa	21.0 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Adrenergic receptor alpha-2	450 aa	378 aa	20.9 %
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	Phenylethanolamine N-methyltransferase	283 aa	245 aa	26.5 %
Onchocerca volvulus	Putative Werner syndrome ATP-dependent helicase homolog 1	Phenylethanolamine N-methyltransferase	283 aa	254 aa	27.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Adrenergic receptor alpha-2	450 aa	486 aa	20.6 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	478 aa	20.7 %
Loa Loa (eye worm)	TYRA-2 protein	Adrenergic receptor alpha-2	450 aa	488 aa	23.8 %
Echinococcus granulosus	biogenic amine 5HT receptor	Adrenergic receptor alpha-2	450 aa	423 aa	31.7 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	467 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	Hemopexin family protein	0.006	0.0069	0.0069
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.0737	1
Brugia malayi	Dopamine receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	neuropeptide receptor	0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	growth hormone secretagogue receptor	0.0101	0.0737	1
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0095	0.0627	0.8358
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0101	0.0737	1
Schistosoma mansoni	amine GPCR	0.0101	0.0737	1
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	matrixin family protein	0.0095	0.0627	0.0627
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0101	0.0737	1
Brugia malayi	G-protein coupled receptor	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Brugia malayi	Matrixin family protein	0.0103	0.0767	0.0767
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Schistosoma mansoni	opsin-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	larval opioid receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine receptor	0.0101	0.0737	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0101	0.0737	1
Schistosoma mansoni	neuropeptide receptor	0.0101	0.0737	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Loa Loa (eye worm)	melatonin receptor type 1A	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	neuropeptide receptor	0.0101	0.0737	1
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0101	0.0737	0.0737
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Brugia malayi	Serotonin receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	amine GPCR	0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	putative neuropeptide receptor NPR1	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Brugia malayi	ORL1-like opioid receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	adenoreceptor	0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	G protein-coupled receptor F59B2.13	0.0101	0.0737	0.0737
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0101	0.0737	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0101	0.0737	0.0737
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	neuropeptide F receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	Melatonin receptor type 1A	0.0101	0.0737	0.0737
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	G protein-coupled receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0101	0.0737	1
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	opsin-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0101	0.0737	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0155	0.1618	1
Schistosoma mansoni	histamine h1 receptor	0.0101	0.0737	1
Brugia malayi	Dopamine receptor protein 1	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0667	1	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Schistosoma mansoni	amine GPCR	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	neuropeptide receptor	0.0101	0.0737	1
Schistosoma mansoni	hypothetical protein	0.0101	0.0737	1
Brugia malayi	hypothetical protein	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0101	0.0737	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0155	0.1618	1
Loa Loa (eye worm)	hypothetical protein	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0101	0.0737	1
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	amine GPCR	0.0101	0.0737	1
Brugia malayi	putative neuropeptide receptor	0.0101	0.0737	0.0737
Schistosoma mansoni	amine GPCR	0.0101	0.0737	1
Brugia malayi	Dopamine receptor protein 2	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	myosin xvIII	0.0101	0.0737	1
Schistosoma mansoni	neuropeptide f receptor 76f	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Brugia malayi	follicle stimulating hormone receptor	0.0101	0.0737	0.0737
Brugia malayi	neuropeptide F receptor	0.0101	0.0737	0.0737
Onchocerca volvulus	Matrilysin homolog	0.0095	0.0627	0.8358
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	GnHR receptor homolog	0.0101	0.0737	0.0737
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0101	0.0737	1
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	biogenic amine receptor	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Loa Loa (eye worm)	TYRA-2 protein	0.0101	0.0737	0.0737
Onchocerca volvulus		0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	neuropeptide F receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0667	1	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Schistosoma mansoni	hypothetical protein	0.0101	0.0737	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0101	0.0737	1
Loa Loa (eye worm)	matrixin family protein	0.0103	0.0767	0.0767
Brugia malayi	RE15519p	0.0101	0.0737	0.0737
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Onchocerca volvulus		0.0101	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0101	0.0737	0.0737
Schistosoma mansoni	opsin-like receptor	0.0101	0.0737	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.0737	1
Brugia malayi	sulfakinin receptor protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0101	0.0737	0.0737
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0101	0.0737	0.0737
Brugia malayi	Serotonin receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	G-protein coupled receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737
Brugia malayi	AKH receptor	0.0101	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0737	0.0737

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 2.89	Calculated partition coefficient (clogP)	ChEMBL.	10479290
Ki (binding)	= 0.07 uM	Inhibitory binding affinity for phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	15261273
Ki (binding)	= 0.07 uM	Inhibitory binding affinity for phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	15261273
Ki (binding)	= 0.21 uM	Affinity for bovine Phenylethanolamine N-Methyltransferase	ChEMBL.	10479290
Ki (binding)	= 0.21 uM	Affinity for bovine Phenylethanolamine N-Methyltransferase	ChEMBL.	10479290
Ki (binding)	= 0.37 uM	Inhibitory constant against bovine phenylethanolamine N-methyltransferase	ChEMBL.	11412985
Ki (binding)	= 0.37 uM	Inhibitory constant against bovine phenylethanolamine N-methyltransferase	ChEMBL.	11412985
Ki (binding)	= 0.66 uM	Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli	ChEMBL.	11412985
Ki (binding)	= 0.66 uM	Inhibitory constant against human phenylethanolamine N-methyltransferase overexpressed in E. coli	ChEMBL.	11412985
Ki (binding)	= 7.1 uM	Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor	ChEMBL.	10479290
Ki (binding)	= 7.1 uM	Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic receptor	ChEMBL.	10479290
Ratio (binding)	= 34	Ratio for binding affinity towards alpha2 adenoceptor to PNMT	ChEMBL.	10479290
Ratio (binding)	= 1.8	Ki ratio of human versus bovine phenylethanolamine N-methyltransferase	ChEMBL.	11412985
Ratio (binding)	= 34	Ratio for binding affinity towards alpha2 adenoceptor to PNMT	ChEMBL.	10479290

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: CHEMBL275595
PubChem: 10565477

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 57441