TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.441 | Formula: C19H21NO2S
H donors: 1 H acceptors: 1 LogP: 3.5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1C2CCC(N2)CC1c1ccc(cc1)c1cccs1
InChi: 1S/C19H21NO2S/c1-22-19(21)18-15(11-14-8-9-16(18)20-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18,20H,8-9,11H2,1H3
InChiKey: OJTSMYGJKFOMBK-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
Rattus norvegicus	Serotonin transporter	Starlite/ChEMBL	References
Rattus norvegicus	Norepinephrine transporter	Starlite/ChEMBL	References
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
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	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
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
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
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
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
Echinococcus granulosus	serotonin 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
Loa Loa (eye worm)	serotonin transporter b	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
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	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	sodium and chloride dependent glycine	Norepinephrine transporter	597 aa	507 aa	38.9 %
Onchocerca volvulus	High affinity copper uptake protein 1 homolog	Norepinephrine transporter	597 aa	551 aa	47.4 %
Plasmodium vivax	hypothetical protein, conserved	Serotonin transporter	630 aa	528 aa	21.2 %
Onchocerca volvulus		Norepinephrine transporter	597 aa	548 aa	24.8 %
Loa Loa (eye worm)	hypothetical protein	Norepinephrine transporter	597 aa	551 aa	25.0 %
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Norepinephrine transporter	597 aa	549 aa	41.9 %
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	Norepinephrine transporter	597 aa	579 aa	22.1 %
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	Norepinephrine transporter	597 aa	522 aa	22.0 %
Schistosoma mansoni	sodium/chloride dependent transporter	Norepinephrine transporter	597 aa	534 aa	41.0 %
Onchocerca volvulus	Transmembrane protein 120 homolog	Norepinephrine transporter	597 aa	577 aa	34.0 %
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Norepinephrine transporter	597 aa	545 aa	41.7 %
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	Norepinephrine transporter	597 aa	508 aa	32.7 %
Drosophila melanogaster	CG1698 gene product from transcript CG1698-RA	Norepinephrine transporter	597 aa	513 aa	38.4 %
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Norepinephrine transporter	597 aa	501 aa	39.7 %
Drosophila melanogaster	CG13796 gene product from transcript CG13796-RD	Norepinephrine transporter	597 aa	569 aa	24.8 %
Plasmodium vivax	amine transporter, putative	Norepinephrine transporter	597 aa	483 aa	21.1 %
Plasmodium knowlesi	transporter, putative	Serotonin transporter	630 aa	514 aa	20.2 %
Onchocerca volvulus		Norepinephrine transporter	597 aa	554 aa	38.6 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Norepinephrine transporter	597 aa	507 aa	38.9 %
Onchocerca volvulus		Norepinephrine transporter	597 aa	570 aa	38.6 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Norepinephrine transporter	597 aa	579 aa	35.1 %
Plasmodium yoelii	hypothetical protein	Norepinephrine transporter	597 aa	478 aa	19.7 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Norepinephrine transporter	597 aa	595 aa	34.0 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	Norepinephrine transporter	597 aa	581 aa	34.6 %
Echinococcus granulosus	sodium and chloride dependent glycine	Norepinephrine transporter	597 aa	529 aa	42.5 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Norepinephrine transporter	597 aa	529 aa	42.0 %
Schistosoma mansoni	sodium/chloride dependent transporter	Norepinephrine transporter	597 aa	529 aa	41.6 %
Neospora caninum	sodium-dependent transporter, putative	Norepinephrine transporter	597 aa	507 aa	30.4 %
Onchocerca volvulus		Norepinephrine transporter	597 aa	540 aa	46.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Onchocerca volvulus		0.0292	0.1352	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0701	0.3406	0.4222
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0134	0.0167
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	0.1352	0.1684
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0123	0.0123
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1621	0.8034	1
Echinococcus multilocularis	carbonic anhydrase	0.0701	0.3406	0.4232
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0203
Onchocerca volvulus		0.005	0.0134	0.075
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0134	0.0167
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0035	0.0035
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.0134	0.0154
Toxoplasma gondii	hypothetical protein	0.0701	0.3406	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0134
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0138
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.0134	0.0154
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Loa Loa (eye worm)	serotonin transporter b	0.0292	0.1352	0.1352
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0134	0.0167
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1621	0.8034	1
Mycobacterium ulcerans	carbonic anhydrase	0.1606	0.7956	0.9547
Toxoplasma gondii	hypothetical protein	0.005	0.0134	0.0203
Onchocerca volvulus		0.005	0.0134	0.075
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	0.1352	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1352	0.1352
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0134	0.0167
Schistosoma mansoni	carbonic anhydrase-related	0.0701	0.3406	0.4239
Plasmodium vivax	hypothetical protein, conserved	0.005	0.0134	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0134	0.0167
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.0134	0.0154
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0701	0.3406	0.4222
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0138
Trypanosoma brucei	carbonic anhydrase-like protein	0.1621	0.8034	1
Echinococcus multilocularis	musashi	0.003	0.0035	0.0031
Loa Loa (eye worm)	hypothetical protein	0.003	0.0035	0.0035
Echinococcus granulosus	carbonic anhydrase II	0.1621	0.8034	1
Echinococcus multilocularis	lamin dm0	0.003	0.0035	0.0031
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0134	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0701	0.3406	0.4222
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0134	0.0167
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0292	0.1352	0.1659
Brugia malayi	intermediate filament protein	0.003	0.0035	0.0014
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0134	0.0154
Plasmodium falciparum	carbonic anhydrase	0.0701	0.3406	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.0134	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	0.1352	0.1684
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Toxoplasma gondii	hypothetical protein	0.005	0.0134	0.0203
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0035	0.0014
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0203
Leishmania major	carbonic anhydrase-like protein	0.1621	0.8034	1
Echinococcus granulosus	carbonic anhydrase	0.0701	0.3406	0.4232
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0134	0.0167
Schistosoma mansoni	carbonic anhydrase-related	0.0701	0.3406	0.4239
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0279	0.0279
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0134	0.0167
Plasmodium falciparum	amino acid transporter, putative	0.005	0.0134	0.0203
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1621	0.8034	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.0134	0.0138
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0085	0.0093
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1621	0.8034	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0218	0.0258
Loa Loa (eye worm)	carbonic anhydrase 3	0.1621	0.8034	0.8034
Trichomonas vaginalis	conserved hypothetical protein	0.168	0.833	0.5
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1606	0.7956	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1621	0.8034	0.8034
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0134	0.0154
Schistosoma mansoni	lamin	0.003	0.0035	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0033	0.0033
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0134	0.0154
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0218	0.0258
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0134	0.0167
Echinococcus multilocularis	carbonic anhydrase II	0.1621	0.8034	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	0.1352	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0701	0.3406	0.4222
Echinococcus granulosus	serotonin transporter	0.0292	0.1352	0.1672
Mycobacterium ulcerans	carbonic anhydrase	0.168	0.833	1
Schistosoma mansoni	hypothetical protein	0.0701	0.3406	0.4239
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0701	0.3406	0.3406
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.0134	0.0167
Schistosoma mansoni	carbonic anhydrase	0.0701	0.3406	0.4239
Brugia malayi	hypothetical protein	0.005	0.0134	0.0138
Brugia malayi	Bromodomain containing protein	0.0083	0.0303	0.0349
Loa Loa (eye worm)	norepinephrine transporter	0.0292	0.1352	0.1352
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Echinococcus multilocularis	lamin	0.003	0.0035	0.0031
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0203
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1079	0.5308	1
Entamoeba histolytica	carbonic anhydrase, putative	0.1606	0.7956	0.5
Loa Loa (eye worm)	hypothetical protein	0.0701	0.3406	0.3406
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1621	0.8034	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0701	0.3406	0.3406
Echinococcus multilocularis	serotonin transporter	0.0292	0.1352	0.1672
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0085	0.0093
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0035	0.0035
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1621	0.8034	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0011	0.0013
Schistosoma mansoni	lamin	0.003	0.0035	0.0044
Onchocerca volvulus	Putative sulfate transporter	0.0227	0.1023	0.7502
Schistosoma mansoni	bromodomain containing protein	0.007	0.0238	0.0296
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.0134	0.0154
Schistosoma mansoni	intermediate filament proteins	0.003	0.0035	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1352	0.1352
Schistosoma mansoni	carbonic anhydrase	0.1606	0.7956	0.9904
Loa Loa (eye worm)	hypothetical protein	0.005	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1352	0.1352
Echinococcus multilocularis	carbonic anhydrase	0.0701	0.3406	0.4232
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.0134	0.0154
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1005	0.4934	0.9089
Echinococcus multilocularis	carbonic anhydrase	0.0701	0.3406	0.4232
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0863	0.4222	0.7358
Echinococcus granulosus	carbonic anhydrase	0.0701	0.3406	0.4232
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0134	0.0154
Trichomonas vaginalis	conserved hypothetical protein	0.168	0.833	0.5
Onchocerca volvulus		0.0227	0.1023	0.7502
Plasmodium vivax	amine transporter, putative	0.005	0.0134	1
Schistosoma mansoni	carbonic anhydrase-related	0.0701	0.3406	0.4239
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0099	0.0099
Brugia malayi	Bromodomain containing protein	0.0042	0.0098	0.0093
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0134	0.0154
Plasmodium falciparum	transporter, putative	0.005	0.0134	0.0203
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0701	0.3406	0.4222
Echinococcus granulosus	lamin	0.003	0.0035	0.0031
Echinococcus granulosus	intermediate filament protein	0.003	0.0035	0.0031
Onchocerca volvulus		0.005	0.0134	0.075
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0134	0.0134
Echinococcus granulosus	carbonic anhydrase	0.0701	0.3406	0.4232
Echinococcus granulosus	lamin dm0	0.003	0.0035	0.0031
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0134	0.0167

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.11 nM	Displacement of [3H]-paroxetine from serotonin transporter of rat cerebral cortex	ChEMBL.	15686927
Ki (binding)	= 0.11 nM	Displacement of [3H]-paroxetine from serotonin transporter of rat cerebral cortex	ChEMBL.	15686927
Ki (binding)	= 12.2 nM	Displacement of [3H]-GBR-12,935 from dopamine transporter of rat caudate-putamen	ChEMBL.	15686927
Ki (binding)	= 12.2 nM	Displacement of [3H]-GBR-12,935 from dopamine transporter of rat caudate-putamen	ChEMBL.	15686927
Ki (binding)	= 75.3 nM	Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral cortex	ChEMBL.	15686927
Ki (binding)	= 75.3 nM	Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral cortex	ChEMBL.	15686927
Ratio (binding)	= 111	Selectivity for inhibition of serotinin and dopamine transporters	ChEMBL.	15686927
Ratio (binding)	= 685	Selectivity for inhibition of serotinin and norepinephrin transporters	ChEMBL.	15686927

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: CHEMBL181557

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 316934