TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.454 | Formula: C19H30N2O
H donors: 1 H acceptors: 1 LogP: 3.12 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNCC1CC1(c1ccccc1)C(=O)N(CC)CC
InChi: 1S/C19H30N2O/c1-4-7-13-20-15-17-14-19(17,16-11-9-8-10-12-16)18(22)21(5-2)6-3/h8-12,17,20H,4-7,13-15H2,1-3H3
InChiKey: VPKOLELPULBVMY-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 3	Starlite/ChEMBL	References
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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
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
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	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
Schistosoma mansoni	sodium/chloride dependent 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
Loa Loa (eye worm)	hypothetical 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
Schistosoma mansoni	norepinephrine/norepinephrine transporter	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
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
Treponema pallidum	sodium- and chloride- dependent 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
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	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
Schistosoma japonicum	Sodium-dependent dopamine transporter, 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 3	620 aa	579 aa	33.2 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 2	617 aa	638 aa	32.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0286	0.067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0127	0.1466	0.3638
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0286	0.067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0202	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0894	0.2188
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0286	0.0716
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0286	0.0716
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0684	1	1
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0131	0.153	0.2122
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0286	0.067
Toxoplasma gondii	hypothetical protein	0.005	0.0286	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.0286	0.0716
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0395	0.5573	0.5502
Brugia malayi	Pre-SET motif family protein	0.0223	0.2949	0.7321
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.0286	0.0674
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0681	0.9962	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0264	0.357	0.6211
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.047	0.1176
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Echinococcus multilocularis	serotonin transporter	0.0292	0.4	1
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.014	0.1679	0.2422
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0286	0.067
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0286	0.067
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0292	0.4	0.9945
Mycobacterium ulcerans	glutaminase	0.0293	0.4022	0.3914
Loa Loa (eye worm)	glutaminase 2	0.0293	0.4022	1
Plasmodium falciparum	amino acid transporter, putative	0.005	0.0286	0.5
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.047	0.0275
Onchocerca volvulus		0.0254	0.3422	0.8549
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.047	0.113
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Plasmodium vivax	amine transporter, putative	0.005	0.0286	1
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.014	0.1679	0.1513
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0153	0.1875	0.1714
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.0286	0.067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0286	0.067
Echinococcus granulosus	L aminoadipate semialdehyde	0.0089	0.0894	0.2236
Brugia malayi	hypothetical protein	0.005	0.0286	0.067
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0314	0.4333	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0395	0.5573	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0286	0.0716
Chlamydia trachomatis	transglycolase/transpeptidase	0.0385	0.5423	0.5289
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0286	0.0716
Echinococcus granulosus	serotonin transporter	0.0292	0.4	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0264	0.357	0.4857
Schistosoma mansoni	lipoxygenase	0.0089	0.0883	0.216
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0127	0.1466	0.3666
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0387	0.5461	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0286	0.067
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0071	0.0613	1
Plasmodium falciparum	transporter, putative	0.005	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0286	0.067
Onchocerca volvulus		0.005	0.0286	0.0674
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Plasmodium vivax	hypothetical protein, conserved	0.005	0.0286	1
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0387	0.5461	0.9714
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.0202	0.2858
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0286	0.067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0071	0.0613	0.1493
Toxoplasma gondii	hypothetical protein	0.005	0.0286	1
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0244	0.3272	0.5612
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0286	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0071	0.0613	0.1532
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0286	1
Loa Loa (eye worm)	serotonin transporter b	0.0292	0.4	0.9945
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0223	0.2949	0.7321
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0286	0.067
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0071	0.0613	0.1485
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0286	0.067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0286	0.067
Trichomonas vaginalis	conserved hypothetical protein	0.0395	0.5573	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0153	0.1875	0.0502
Loa Loa (eye worm)	norepinephrine transporter	0.0292	0.4	0.9945
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0062	0.047	0.113
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0314	0.4333	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0613	1
Schistosoma mansoni	glutaminase	0.0293	0.4022	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0038	0.0051
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.0286	0.067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.0155	0.0389
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0264	0.357	0.3451
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0071	0.0613	0.1485
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0286	1
Echinococcus multilocularis	dna polymerase kappa	0.0044	0.0202	0.0463
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0395	0.5573	0.2621
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0089	0.0894	0.2201
Treponema pallidum	fructose-bisphosphate aldolase	0.0314	0.4333	0.0555
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0286	0.0674
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0071	0.0613	0.1485
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0089	0.0894	0.2188
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0613	1
Onchocerca volvulus		0.0089	0.0894	0.2201
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.047	0.0275
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	0.4	0.9945
Loa Loa (eye worm)	hypothetical protein	0.0292	0.4	0.9945
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0244	0.3272	0.409
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.0286	0.0674
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0286	0.067
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Onchocerca volvulus		0.005	0.0286	0.0674
Trichomonas vaginalis	glutaminase, putative	0.0293	0.4022	0.7113
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0613	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0286	0.0674
Onchocerca volvulus		0.0292	0.4	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0684	1	0.5
Trypanosoma brucei	unspecified product	0.0037	0.0094	0.0969
Loa Loa (eye worm)	hypothetical protein	0.0292	0.4	0.9945
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.0407	0.0971
Echinococcus granulosus	dna polymerase kappa	0.0044	0.0202	0.0506
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0286	0.067
Loa Loa (eye worm)	hypothetical protein	0.0292	0.4	0.9945
Loa Loa (eye worm)	glutaminase	0.0293	0.4022	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.0094	0.0969
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0153	0.1875	0.2814
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0681	0.9962	0.9937
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0387	0.5461	0.5388
Giardia lamblia	Fructose-bisphosphate aldolase	0.0314	0.4333	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Trichomonas vaginalis	set domain proteins, putative	0.0254	0.3422	0.5995
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.0286	0.0674
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	0.4	0.9945
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.0286	0.0716
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.0155	0.0345
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.0202	0.2858
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0286	0.067
Loa Loa (eye worm)	hypothetical protein	0.005	0.0286	0.067
Onchocerca volvulus		0.005	0.0286	0.0674
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0089	0.0894	0.2188
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.047	0.1136
Schistosoma mansoni	lipoxygenase	0.0127	0.1466	0.3617
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0314	0.4333	0.7691
Brugia malayi	glutaminase DH11.1	0.0293	0.4022	1
Brugia malayi	polk-prov protein	0.0033	0.0038	0.0051
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0018	0.0045
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	0.4	0.9945

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6100 nM	Inhibition of human NET	ChEMBL.	18207394
IC50 (binding)	= 6100 nM	Inhibition of human NET	ChEMBL.	18207394
IC50 (binding)	> 10000 nM	Inhibition of human SERT	ChEMBL.	18207394
IC50 (binding)	> 10000 nM	Inhibition of human DAT	ChEMBL.	18207394
IC50 (binding)	> 10000 nM	Inhibition of human SERT	ChEMBL.	18207394
IC50 (binding)	> 10000 nM	Inhibition of human DAT	ChEMBL.	18207394

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: CHEMBL272531

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 519114