TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.798 | Formula: C17H19ClN2O2
H donors: 0 H acceptors: 2 LogP: 2.35 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1C2CCC3N2C/C(=C\c2ccc(nc2)Cl)/C1C3
InChi: 1S/C17H19ClN2O2/c1-22-17(21)16-13-7-12-3-4-14(16)20(12)9-11(13)6-10-2-5-15(18)19-8-10/h2,5-6,8,12-14,16H,3-4,7,9H2,1H3/b11-6+
InChiKey: GOJWRHCDABBPFH-IZZDOVSWSA-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	Norepinephrine transporter	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine transporter	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 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)	solute carrier family 6 member 4	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
Echinococcus granulosus	serotonin transporter	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
Loa Loa (eye worm)	hypothetical protein	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	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	sodium/chloride dependent transporter	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)	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
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
Loa Loa (eye worm)	hypothetical protein	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)	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 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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1177	0.0451
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1177	0.0451
Loa Loa (eye worm)	beta-lactamase	0.0038	0.076	0.0431
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1177	0.0451
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.1177	0.0451
Leishmania major	hypothetical protein, conserved	0.0038	0.076	0.304
Brugia malayi	beta-lactamase family protein	0.0038	0.076	0.076
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.1713	0.1031
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1135	0.0406
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1177	0.0451
Echinococcus granulosus	serotonin transporter	0.0292	1	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.1177	0.0451
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.1177
Brugia malayi	hypothetical protein	0.005	0.1177	0.1177
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1177	0.0451
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.1177	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Onchocerca volvulus		0.005	0.1177	0.0451
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1713	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.0862
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.076	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	1	0.5
Toxoplasma gondii	hypothetical protein	0.005	0.1177	0.6085
Onchocerca volvulus		0.0292	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1177	0.0451
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.1713	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.1713	0.1031
Brugia malayi	beta-lactamase	0.0038	0.076	0.076
Loa Loa (eye worm)	serotonin transporter b	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Brugia malayi	hypothetical protein	0.0027	0.0344	0.0344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1135	0.0406
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.0862
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0232	0.7811	0.7811
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1135	0.0406
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.076	0.4996
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1177	0.0451
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0248	0.8393	0.8261
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0248	0.8393	0.8336
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1713	0.1031
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.6085
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.076	0.5
Toxoplasma gondii	ABC1 family protein	0.0038	0.076	0.304
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1177	0.0451
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.076	1
Echinococcus multilocularis	serotonin transporter	0.0292	1	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.1177	0.0451
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Plasmodium vivax	amine transporter, putative	0.005	0.1177	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.8236	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1177	0.0451
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1177	0.0451
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1177	0.0451
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1135	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0038	0.076	0.0431
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.076	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0232	0.7811	0.7631
Mycobacterium leprae	Probable lipase LipE	0.0038	0.076	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.076	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0248	0.8393	0.8261
Onchocerca volvulus		0.005	0.1177	0.0451
Echinococcus multilocularis	serotonin receptor	0.0248	0.8393	0.8261
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0232	0.7811	0.7631
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1177	0.0451
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1177	0.0451
Brugia malayi	beta-lactamase family protein	0.0038	0.076	0.076
Schistosoma mansoni	vesicular acetylcholine transporter	0.0232	0.7811	0.7631
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.1713	0.1274
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.6085
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1177	0.0451
Plasmodium falciparum	amino acid transporter, putative	0.005	0.1177	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.1135	0.1135
Trichomonas vaginalis	esterase, putative	0.0038	0.076	0.5
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.1177	0.0451
Echinococcus granulosus	vesicular acetylcholine transporter	0.0232	0.7811	0.7631
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1135	0.0406
Toxoplasma gondii	hypothetical protein	0.005	0.1177	0.6085
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Loa Loa (eye worm)	norepinephrine transporter	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.076	0.5
Echinococcus multilocularis	serotonin receptor	0.0248	0.8393	0.8261
Onchocerca volvulus		0.005	0.1177	0.0451
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1713	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.1177	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.076	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.6085
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.076	0.0431
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1177	0.0451
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1177	0.0451
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.1177	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1713	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1135	0.0406
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.1177
Loa Loa (eye worm)	hypothetical protein	0.005	0.1177	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0248	0.8393	0.8336
Plasmodium vivax	hypothetical protein, conserved	0.005	0.1177	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.1713	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.076	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1135	0.0406
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.076	0.076
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1177	0.1177
Plasmodium falciparum	transporter, putative	0.005	0.1177	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.076	0.5
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0232	0.7811	0.7733
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1713	0.1031
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.1177	0.1177
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.1135	0.0819

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 810 nM	Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian	ChEMBL.	14505672
Ki (binding)	= 810 nM	Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian	ChEMBL.	14505672
Ki (binding)	= 6510 nM	Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region	ChEMBL.	14505672
Ki (binding)	= 6510 nM	Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region	ChEMBL.	14505672
Ki (binding)	> 10000 nM	Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum	ChEMBL.	14505672
Ki (binding)	> 10000 nM	Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum	ChEMBL.	14505672
Ratio (functional)	0	Ratio of inhibitory activity against reuptake of serotonin ([3H]-5-HT) to that of dopamine ([3H]-DA); ND is not determined	ChEMBL.	14505672
Ratio (functional)	0	Ratio of inhibitory activity against reuptake of norepinephrine ([3H]-NE) to that of dopamine ([3H]-DA); ND is not determined	ChEMBL.	14505672
Ratio (functional)	= 8.03	Ratio of inhibitory activity against reuptake of norepinephrine ([3H]-NE) to that of serotonin ([3H]-5-HT); not determined	ChEMBL.	14505672

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: CHEMBL443281

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 209292