TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.251 | Formula: C18H18BrFN2O
H donors: 2 H acceptors: 1 LogP: 3.37 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNC[C@H]([C@@H](n1ccc2c1c(Br)ccc2)c1cccc(c1)F)O
InChi: 1S/C18H18BrFN2O/c1-21-11-16(23)18(13-5-2-6-14(20)10-13)22-9-8-12-4-3-7-15(19)17(12)22/h2-10,16,18,21,23H,11H2,1H3/t16-,18+/m1/s1
InChiKey: TUHQZGVWJDBKNN-AEFFLSMTSA-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	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 2	617 aa	638 aa	32.5 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.1109	0.1596
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0669	0.0971
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0182	0.5486	1
Echinococcus multilocularis	serotonin transporter	0.0182	0.5486	0.889
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0104	0.2727	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.086	0.1329
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Plasmodium falciparum	transporter, putative	0.0031	0.0151	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	0.5486	1
Trypanosoma brucei	polo-like protein kinase	0.0104	0.2727	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0182	0.5486	0.5416
Schistosoma mansoni	hypothetical protein	0.0182	0.5453	0.5383
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.086	0.1181
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0201	0.6152	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0031	0.0163	0.0012
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.1109	0.1596
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0151	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	0.5486	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.1109	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0051	0.086	0.1329
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.2727	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.0275
Schistosoma mansoni	bromodomain containing protein	0.0068	0.1448	0.1317
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0182	0.5486	0.5416
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	0.5486	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Brugia malayi	mbt repeat family protein	0.0051	0.086	0.1567
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0416	0.0441
Brugia malayi	mbt repeat family protein	0.0051	0.086	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0508	0.0669
Brugia malayi	Bromodomain containing protein	0.0041	0.0505	0.0921
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0031	0.0151	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0182	0.5486	1
Echinococcus granulosus	serotonin transporter	0.0182	0.5486	0.889
Loa Loa (eye worm)	serotonin transporter b	0.0182	0.5486	1
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Onchocerca volvulus		0.0182	0.5486	1
Schistosoma mansoni	hypothetical protein	0.0182	0.5453	0.5383
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0104	0.2727	0.4829
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.1313	0.1936
Giardia lamblia	Kinase, PLK	0.0104	0.2727	0.5
Toxoplasma gondii	hypothetical protein	0.0031	0.0151	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Onchocerca volvulus		0.0051	0.086	0.1329
Schistosoma mansoni	kinase	0.0053	0.0924	0.0785
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.086	0.072
Toxoplasma gondii	hypothetical protein	0.0031	0.0151	0.5
Plasmodium vivax	amine transporter, putative	0.0031	0.0151	0.5
Loa Loa (eye worm)	MBCTL1	0.0058	0.1109	0.1796
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0104	0.2727	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0182	0.5486	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0104	0.2727	0.4829
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.1109	0.2021
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.086	0.072
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.086	0.1329
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.0275
Plasmodium falciparum	amino acid transporter, putative	0.0031	0.0151	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.0275
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0416	0.0441
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.1109	0.1596
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0597	0.0836
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.1313	0.1936
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.2727	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.086	0.1181
Echinococcus granulosus	geminin	0.0182	0.5453	0.8836
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0182	0.5486	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.1109	0.1596
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0104	0.2727	0.4293
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1728	0.2957
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1109	0.1796
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.5
Brugia malayi	serine/threonine-protein kinase plk-2	0.0104	0.2727	0.4972
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0201	0.6152	1
Brugia malayi	hypothetical protein	0.0031	0.0151	0.0275
Echinococcus multilocularis	geminin	0.0182	0.5453	0.8836
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.086	0.1181
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.086	0.1181
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.2727	0.2616
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0104	0.2727	0.4293
Brugia malayi	Bromodomain containing protein	0.008	0.189	0.3445
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0031	0.0151	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2727	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.086	0.072
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0151	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 21 nM	Inhibition of human NET expressed in MDCK-Net6 cells	ChEMBL.	19713106
IC50 (binding)	= 113 nM	Inhibition of human SERT expressed in JAR cells	ChEMBL.	19713106
Inhibition (binding)	= 0 %	Displacement of [3H]WIN-35428 from human DAT expressed in CHO cells	ChEMBL.	19713106

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: CHEMBL572951

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 1073666