TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 293.403 | Formula: C20H23NO
H donors: 1 H acceptors: 1 LogP: 3.67 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN1C2CCC1CC(C2)(O)c1cccc(c1)c1ccccc1
InChi: 1S/C20H23NO/c1-21-18-10-11-19(21)14-20(22,13-18)17-9-5-8-16(12-17)15-6-3-2-4-7-15/h2-9,12,18-19,22H,10-11,13-14H2,1H3
InChiKey: DCBHDYASYVFKAM-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 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
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
Treponema pallidum	sodium- and chloride- dependent transporter	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)	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)	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	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
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
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
Echinococcus granulosus	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)	serotonin transporter b	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable alcohol dehydrogenase Adh	0.0018	0	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0018	0	0.5
Trypanosoma brucei	oxidoreductase, putative	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.5934	0.5934
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0018	0	0.5
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0018	0	0.5
Echinococcus granulosus	serotonin transporter	0.0073	0.5934	1
Trypanosoma brucei	oxidoreductase, putative	0.0018	0	0.5
Mycobacterium tuberculosis	Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein)	0.0018	0	0.5
Mycobacterium tuberculosis	Probable NADP-dependent alcohol dehydrogenase AdhC	0.0018	0	0.5
Mycobacterium leprae	Probable oxidireductase	0.0018	0	0.5
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0018	0	0.5
Mycobacterium tuberculosis	Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin)	0.0018	0	0.5
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0018	0	0.5
Mycobacterium tuberculosis	Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin)	0.0018	0	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0018	0	0.5
Trypanosoma cruzi	oxidoreductase, putative	0.0018	0	0.5
Mycobacterium tuberculosis	S-nitrosomycothiol reductase MscR	0.0018	0	0.5
Leishmania major	d-xylulose reductase, putative	0.0111	1	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0018	0	0.5
Mycobacterium ulcerans	short-chain dehydrogenase	0.0111	1	1
Mycobacterium leprae	Probable alcohol dehydrogenase AdhA	0.0018	0	0.5
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0	0.5
Mycobacterium tuberculosis	Probable alcohol dehydrogenase AdhA	0.0018	0	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.5934	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.5934	1
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Onchocerca volvulus		0.0073	0.5934	1
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0018	0	0.5
Mycobacterium tuberculosis	Possible oxidoreductase FadB5	0.0018	0	0.5
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0018	0	0.5
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0	0.5
Echinococcus multilocularis	serotonin transporter	0.0073	0.5934	1
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.5934	0.5934
Loa Loa (eye worm)	hypothetical protein	0.0073	0.5934	0.5934
Wolbachia endosymbiont of Brugia malayi	NADPH:quinone reductase	0.0018	0	0.5
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.5934	0.5934
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0018	0	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.5934	0.5934
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.5934	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0018	0	0.5
Toxoplasma gondii	quinone oxidoreductase, putative	0.0018	0	0.5
Mycobacterium leprae	Probable S-nitrosomycothiol reductase MscR	0.0018	0	0.5
Trypanosoma cruzi	oxidoreductase, putative	0.0018	0	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0018	0	0.5
Mycobacterium tuberculosis	Possible dehydrogenase	0.0018	0	0.5
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.5934	0.5934
Mycobacterium tuberculosis	Possible dehydrogenase	0.0018	0	0.5
Mycobacterium leprae	PROBABLE NADP-DEPENDENT ALCOHOL DEHYDROGENASE ADHC	0.0018	0	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0018	0	0.5
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0018	0	0.5
Toxoplasma gondii	type I fatty acid synthase, putative	0.0018	0	0.5
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0018	0	0.5
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.0018	0	0.5
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.0018	0	0.5
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0018	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.5934	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3770 nM	Displacement of [3H]Citalopram from human SERT	ChEMBL.	16202585
IC50 (binding)	= 3770 nM	Displacement of [3H]Citalopram from human SERT	ChEMBL.	16202585
IC50 (binding)	= 21900 nM	Displacement of [3H]WIN-35428 from human DAT	ChEMBL.	16202585
IC50 (binding)	= 21900 nM	Displacement of [3H]WIN-35428 from human DAT	ChEMBL.	16202585
IC50 (binding)	= 41500 nM	Displacement of [3H]Nisoxetine from human NET	ChEMBL.	16202585
IC50 (binding)	= 41500 nM	Displacement of [3H]Nisoxetine from human NET	ChEMBL.	16202585
Ratio IC50 (binding)	= 0.091	Selectivity for human SERT over human NET	ChEMBL.	16202585
Ratio IC50 (binding)	= 0.53	Selectivity for human DAT over human NET	ChEMBL.	16202585
Ratio IC50 (binding)	= 5.81	Selectivity for human DAT over human SERT	ChEMBL.	16202585

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: CHEMBL426659

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 348280