TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.473 | Formula: C19H25NOS
H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1(CNCC1)CCC(C)(C)C)c1cc2c(s1)cccc2
InChi: 1S/C19H25NOS/c1-18(2,3)8-9-19(10-11-20-13-19)17(21)16-12-14-6-4-5-7-15(14)22-16/h4-7,12,20H,8-11,13H2,1-3H3
InChiKey: MUCOWQIQUFKAFL-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	cytochrome P450, family 2, subfamily D, polypeptide 6	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
Echinococcus multilocularis	serotonin 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
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
Treponema pallidum	sodium- and chloride- dependent transporter	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)	hypothetical protein	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
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
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
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
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
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
Loa Loa (eye worm)	norepinephrine 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 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 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	alpha glucosidase II subunit, putative	0.004	0.0053	0.5
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.0157	0.0157
Loa Loa (eye worm)	serotonin transporter b	0.0292	0.2881	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0103	0.076	0.2639
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.0864	0.3001
Brugia malayi	RNA recognition motif domain containing protein	0.0145	0.1231	0.4272
Plasmodium falciparum	amino acid transporter, putative	0.005	0.0157	0.5
Onchocerca volvulus		0.0292	0.2881	1
Loa Loa (eye worm)	RNA binding protein	0.0145	0.1231	0.4272
Brugia malayi	RNA binding protein	0.0145	0.1231	0.4272
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.0464	0.1612
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0157	0.0544
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0157	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.0157	0.0544
Echinococcus multilocularis	tar DNA binding protein	0.0145	0.1231	0.1231
Echinococcus granulosus	geminin	0.0199	0.1838	0.638
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0053	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0157	0.0544
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0182	0.1643	0.1643
Trichomonas vaginalis	set domain proteins, putative	0.0264	0.257	1
Echinococcus granulosus	serotonin transporter	0.0292	0.2881	1
Brugia malayi	TAR-binding protein	0.0145	0.1231	0.4272
Schistosoma mansoni	alpha-glucosidase	0.0156	0.1358	0.4715
Onchocerca volvulus		0.0105	0.0781	0.2293
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0145	0.1231	0.4272
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.0864	0.3001
Loa Loa (eye worm)	TAR-binding protein	0.0145	0.1231	0.4272
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0157	0.0157
Toxoplasma gondii	hypothetical protein	0.005	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0157	0.0544
Trypanosoma brucei	glucosidase, putative	0.004	0.0053	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0157	0.0544
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	0.2881	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0157	0.0544
Schistosoma mansoni	tar DNA-binding protein	0.0145	0.1231	0.4272
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0157	0.0544
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0182	0.1643	0.1643
Schistosoma mansoni	tar DNA-binding protein	0.0145	0.1231	0.4272
Plasmodium falciparum	transporter, putative	0.005	0.0157	0.5
Echinococcus granulosus	tar DNA binding protein	0.0145	0.1231	0.4272
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.076	0.2639
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.0157	0.0544
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0053	0.5
Plasmodium vivax	hypothetical protein, conserved	0.005	0.0157	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0145	0.1231	0.4272
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	0.076	0.076
Onchocerca volvulus		0.0264	0.257	0.8859
Schistosoma mansoni	tar DNA-binding protein	0.0145	0.1231	0.4272
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0157	0.0544
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0157	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.0157	0.0544
Schistosoma mansoni	hypothetical protein	0.0199	0.1838	0.638
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0157	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0292	0.2881	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.0157	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0157	0.0544
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	0.076	0.2639
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0292	0.2881	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.2881	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0157	0.0544
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.0157	0.0544
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0157	0.0544
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0103	0.076	0.2639
Schistosoma mansoni	hypothetical protein	0.0077	0.0464	0.1612
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0464	0.1612
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0157	0.0544
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.076	0.2639
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.004	0.0053	0.0185
Brugia malayi	Pre-SET motif family protein	0.0232	0.2209	0.7669
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0157	0.0544
Loa Loa (eye worm)	norepinephrine transporter	0.0292	0.2881	1
Schistosoma mansoni	alpha glucosidase	0.004	0.0053	0.0185
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	0.076	0.076
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0157	0.0544
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0157	0.0544
Schistosoma mansoni	tar DNA-binding protein	0.0145	0.1231	0.4272
Brugia malayi	Glycosyl hydrolases family 31 protein	0.004	0.0053	0.0185
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.0157	0.0157
Echinococcus granulosus	lysosomal alpha glucosidase	0.0182	0.1643	0.5702
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0182	0.1643	0.5702
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	0.076	0.2639
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0157	1
Brugia malayi	hypothetical protein	0.005	0.0157	0.0544
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	0.076	0.2639
Toxoplasma gondii	hypothetical protein	0.005	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.2881	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.0157	0.0157
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	0.2881	1
Plasmodium vivax	amine transporter, putative	0.005	0.0157	0.5
Echinococcus multilocularis	neutral alpha glucosidase AB	0.004	0.0053	0.0053
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.0864	0.3001
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0182	0.1643	0.5702
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0864	0.3001
Echinococcus multilocularis	geminin	0.0199	0.1838	0.1838
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0157	0.0157
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0053	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0157	0.0544
Schistosoma mansoni	alpha-glucosidase	0.0156	0.1358	0.4715
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.2209	0.7669
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0157	0.0544
Echinococcus granulosus	neutral alpha glucosidase AB	0.004	0.0053	0.0185
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	0.2881	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0157	0.0544
Loa Loa (eye worm)	hypothetical protein	0.005	0.0157	0.0544
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0053	0.5
Echinococcus multilocularis	serotonin transporter	0.0292	0.2881	0.2881
Schistosoma mansoni	hypothetical protein	0.0199	0.1838	0.638
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	0.2881	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0157	0.0544

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 12 uM	Inhibition of CYP2D6	ChEMBL.	20691589
Ki (binding)	= 8.6	Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter	ChEMBL.	20691589
Ki (binding)	= 8.9	Inhibition of [3H]dopamine reuptake at dopamine transporter	ChEMBL.	20691589
Ki (binding)	= 9	Inhibition of [3H]serotonin reuptake at serotonin transporter	ChEMBL.	20691589

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: CHEMBL1224237

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 1176389