TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.429 | Formula: C21H25NO2
H donors: 1 H acceptors: 1 LogP: 3.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1CC2N(C1C[C@H](C2)OC(c1ccccc1)c1ccccc1)C
InChi: 1S/C21H25NO2/c1-22-17-12-18(14-19(22)20(23)13-17)24-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-21,23H,12-14H2,1H3/t17?,18-,19?,20-/m0/s1
InChiKey: LBGCRMGYOOCENN-PCODVIEZSA-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
Rattus norvegicus	Dopamine transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
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
Brugia malayi	Sodium:neurotransmitter symporter family 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	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 multilocularis	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
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
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
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
Schistosoma mansoni	norepinephrine/norepinephrine transporter	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	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
Neospora caninum	sodium-dependent transporter, putative	Dopamine transporter	619 aa	498 aa	32.3 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Dopamine transporter	619 aa	578 aa	32.9 %
Plasmodium vivax	hypothetical protein, conserved	Dopamine transporter	619 aa	657 aa	20.1 %
Onchocerca volvulus	Transmembrane protein 120 homolog	Dopamine transporter	619 aa	578 aa	32.9 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Dopamine transporter	619 aa	599 aa	41.9 %
Onchocerca volvulus		Dopamine transporter	619 aa	612 aa	23.5 %
Drosophila melanogaster	CG1698 gene product from transcript CG1698-RA	Dopamine transporter	619 aa	522 aa	36.0 %
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Dopamine transporter	619 aa	551 aa	39.9 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Dopamine transporter	619 aa	636 aa	31.8 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	Dopamine transporter	619 aa	578 aa	33.4 %
Echinococcus granulosus	sodium and chloride dependent glycine	Dopamine transporter	619 aa	594 aa	41.4 %
Drosophila melanogaster	CG13796 gene product from transcript CG13796-RD	Dopamine transporter	619 aa	557 aa	23.9 %
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Dopamine transporter	619 aa	604 aa	37.9 %
Schistosoma mansoni	sodium/chloride dependent transporter	Dopamine transporter	619 aa	558 aa	41.8 %
Schistosoma mansoni	sodium/chloride dependent transporter	Dopamine transporter	619 aa	588 aa	40.3 %
Onchocerca volvulus	High affinity copper uptake protein 1 homolog	Dopamine transporter	619 aa	599 aa	44.2 %
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Dopamine transporter	619 aa	509 aa	40.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.2333	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.2333	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.2333	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.2333	0.5	0.5
Brugia malayi	steroid hormone receptor	0.2333	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.2333	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.2333	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.2333	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.2333	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.2333	0.5	0.5
Onchocerca volvulus		0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.2333	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.2333	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.2333	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.2333	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.2333	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.2333	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.2333	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.2333	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.2333	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.2333	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.2333	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.2333	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.2333	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.2333	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.2333	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.2333	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.2333	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2333	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.2333	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.2333	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.2333	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.2333	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.2333	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.2333	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.2333	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.2333	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.2333	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.2333	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.2333	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.2333	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.2333	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.2333	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.2333	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.2333	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 149.4 nM	Inhibition of [3H]-dopamine uptake into rat striatal synaptosomes	ChEMBL.	15857139
IC50 (functional)	= 149.4 nM	Inhibition of [3H]-dopamine uptake into rat striatal synaptosomes	ChEMBL.	15857139
IC50 (binding)	= 1300 nM	Displacement of [3H]-WIN- 35,428 from Dopamine transporter of rat caudate putamen	ChEMBL.	15857139
IC50 (binding)	= 1300 nM	Displacement of [3H]-WIN- 35,428 from Dopamine transporter of rat caudate putamen	ChEMBL.	15857139
IC50 (binding)	> 100000 nM	Displacement of [3H]-paroxetine from Serotonin transporter of rat caudate putamen	ChEMBL.	15857139
IC50 (binding)	> 100000 nM	Displacement of [3H]-paroxetine from Serotonin transporter of rat caudate putamen	ChEMBL.	15857139

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: CHEMBL191722

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 336772