TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 278.352 | Formula: C17H18N4
H donors: 2 H acceptors: 1 LogP: 2.55 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N1CCN(C(C1)c1ccccc1)c1ccc2c(c1)cn[nH]2
InChi: 1S/C17H18N4/c1-2-4-13(5-3-1)17-12-18-8-9-21(17)15-6-7-16-14(10-15)11-19-20-16/h1-7,10-11,17-18H,8-9,12H2,(H,19,20)
InChiKey: NPBFISOTLZPTLN-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	solute carrier family 6 (neurotransmitter transporter), member 2	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 3	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma mansoni	sodium/chloride dependent transporter	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)	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
Onchocerca volvulus		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
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	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)	hypothetical protein	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 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
Loa Loa (eye worm)	serotonin transporter b	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	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

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 4	630 aa	574 aa	31.5 %
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 3	620 aa	579 aa	33.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.005	0.096	0.4744
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0926	0.0926
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.096	0.0597
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.061	0.0769
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.061	0.061
Loa Loa (eye worm)	hypothetical protein	0.0292	0.794	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.0953	0.12
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0552	0.0695
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.0953	0.0953
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0953	0.0953
Brugia malayi	MH2 domain containing protein	0.0125	0.3126	0.3936
Toxoplasma gondii	ABC1 family protein	0.0038	0.061	0.2311
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.061	0.2311
Plasmodium falciparum	transporter, putative	0.005	0.0953	0.4697
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.12
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0953	0.0953
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0953	0.0953
Schistosoma mansoni	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.3126	0.3936
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.4697
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0953	0.0953
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0953	0.0953
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.0953	0.0953
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.061	0.5
Loa Loa (eye worm)	beta-lactamase	0.0038	0.061	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1028	0.1295
Onchocerca volvulus		0.0156	0.4022	0.4654
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.1714	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0953	0.0953
Loa Loa (eye worm)	serotonin transporter b	0.0292	0.794	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1714	0.2159
Brugia malayi	beta-lactamase family protein	0.0038	0.061	0.0769
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.4697
Loa Loa (eye worm)	hypothetical protein	0.0292	0.794	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0953	0.0953
Loa Loa (eye worm)	hypothetical protein	0.0292	0.794	1
Trichomonas vaginalis	esterase, putative	0.0038	0.061	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.3126	0.3936
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	0.794	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0076	0.1714	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.061	0.061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0926	0.0926
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0953	0.0953
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0926	0.0926
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	0.794	0.794
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0926	0.0926
Mycobacterium leprae	Probable lipase LipE	0.0038	0.061	0.2311
Schistosoma mansoni	peptidase Clp (S14 family)	0.0076	0.1714	0.1714
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1028	0.1295
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	0.1873
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0076	0.1714	1
Toxoplasma gondii	hypothetical protein	0.005	0.0953	0.4697
Brugia malayi	beta-lactamase family protein	0.0038	0.061	0.0769
Schistosoma mansoni	hypothetical protein	0.0036	0.0552	0.0552
Brugia malayi	hypothetical protein	0.0156	0.4022	0.5065
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0953	0.0953
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0953	0.0953
Onchocerca volvulus		0.0292	0.794	1
Brugia malayi	hypothetical protein	0.005	0.0953	0.12
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0926	0.0926
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	1
Echinococcus multilocularis	serotonin transporter	0.0292	0.794	0.794
Plasmodium falciparum	amino acid transporter, putative	0.005	0.0953	0.4697
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.061	0.061
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Brugia malayi	beta-lactamase	0.0038	0.061	0.0769
Loa Loa (eye worm)	norepinephrine transporter	0.0292	0.794	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.0953	0.0953
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.12
Plasmodium vivax	hypothetical protein, conserved	0.005	0.0953	0.4697
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.061	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.061	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0552	0.0695
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.096	0.096
Schistosoma mansoni	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.12
Toxoplasma gondii	hypothetical protein	0.005	0.0953	0.4697
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.0953	0.0953
Onchocerca volvulus		0.005	0.0953	0.0467
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.061	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4022	0.5065
Leishmania major	hypothetical protein, conserved	0.0038	0.061	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0292	0.794	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.061	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0241	0.6463	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0926	0.0926
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0926	0.0926
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.061	0.0769
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0953	0.0953
Plasmodium vivax	amine transporter, putative	0.005	0.0953	0.4697
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.4697
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.1714	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.0953	0.0953
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0953	0.0953
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	0.794	0.794
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1028	0.1295
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.061	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0953	0.0953
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.12
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0953	0.0953
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.061	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0953	0.12
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0076	0.1714	0.1714
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.0953	0.0953
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	0.794	1
Echinococcus granulosus	serotonin transporter	0.0292	0.794	0.794
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0076	0.1714	0.1714
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0953	0.0953
Brugia malayi	Probable ClpP-like protease	0.0076	0.1714	0.2159
Onchocerca volvulus		0.005	0.0953	0.0467
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0953	0.0953
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1028	0.1295
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0926	0.1166
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.096	0.0597
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.096	0.096
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.1714	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.061	0.061
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Onchocerca volvulus		0.005	0.0953	0.0467
Echinococcus multilocularis	geminin	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.061	0.0769
Loa Loa (eye worm)	hypothetical protein	0.005	0.0953	0.12
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0926	0.1166

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.3 uM	Inhibition of CYP2D6 by fluorescence based assay	ChEMBL.	20570146
Ki (binding)	= 6.7	Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay	ChEMBL.	20570146
Ki (binding)	= 6.7	Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay	ChEMBL.	20570146
Ki (binding)	= 7.7	Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay	ChEMBL.	20570146

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: CHEMBL1169733

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 1169633