Detailed information for compound 47387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.24 | Formula: C18H17Cl2N
  • H donors: 0 H acceptors: 0 LogP: 5.02 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)[C@@H]1CN2CCC[C@H]2c2c1cccc2
  • InChi: 1S/C18H17Cl2N/c19-16-8-7-12(10-17(16)20)15-11-21-9-3-6-18(21)14-5-2-1-4-13(14)15/h1-2,4-5,7-8,10,15,18H,3,6,9,11H2/t15-,18-/m0/s1
  • InChiKey: MKONYSHULTYBAP-YJBOKZPZSA-N  


Substructure search Similarity search

Network

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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) solute carrier family 6 member 4 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 japonicum Sodium-dependent noradrenaline 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 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
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
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 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
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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
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 522 aa 22.0 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
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 579 aa 35.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Thioredoxin reductase 0.0946 1 1
Onchocerca volvulus 0.0465 0.3178 1
Loa Loa (eye worm) animal heme peroxidase 0.0465 0.3178 0.2642
Treponema pallidum NADH oxidase 0.0328 0.1234 1
Trichomonas vaginalis mercuric reductase, putative 0.0328 0.1234 0.5
Schistosoma mansoni peroxidasin 0.0465 0.3178 0.2642
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0328 0.1234 0.5
Brugia malayi Animal haem peroxidase family protein 0.0465 0.3178 0.3178
Onchocerca volvulus Peroxidasin homolog 0.0465 0.3178 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0328 0.1234 0.0546
Trypanosoma brucei trypanothione reductase 0.0946 1 1
Brugia malayi Animal haem peroxidase family protein 0.0465 0.3178 0.3178
Echinococcus granulosus thioredoxin glutathione reductase 0.0946 1 1
Onchocerca volvulus Peroxidase homolog 0.0465 0.3178 1
Brugia malayi Blistered cuticle protein 3 0.0465 0.3178 0.3178
Brugia malayi Peroxidasin 0.0465 0.3178 0.3178
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Plasmodium falciparum glutathione reductase 0.0946 1 1
Brugia malayi hypothetical protein 0.0465 0.3178 0.3178
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0328 0.1234 0.1234
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Onchocerca volvulus Dual oxidase homolog 0.0465 0.3178 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Giardia lamblia NADH oxidase lateral transfer candidate 0.0328 0.1234 0.5
Brugia malayi Animal haem peroxidase family protein 0.0465 0.3178 0.3178
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0328 0.1234 0.0546
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Loa Loa (eye worm) animal heme peroxidase 0.0465 0.3178 0.2642
Echinococcus multilocularis peroxidasin 0.0465 0.3178 0.2642
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0328 0.1234 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Loa Loa (eye worm) blistered cuticle protein 3 0.0465 0.3178 0.2642
Toxoplasma gondii thioredoxin reductase 0.0946 1 1
Onchocerca volvulus Peroxidase homolog 0.0465 0.3178 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0946 1 1
Plasmodium falciparum thioredoxin reductase 0.0946 1 1
Loa Loa (eye worm) glutathione reductase 0.0946 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0328 0.1234 0.0546
Plasmodium vivax glutathione reductase, putative 0.0946 1 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Loa Loa (eye worm) animal heme peroxidase 0.0465 0.3178 0.2642
Brugia malayi Animal haem peroxidase family protein 0.0465 0.3178 0.3178
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Brugia malayi Animal haem peroxidase family protein 0.0465 0.3178 0.3178
Trypanosoma cruzi trypanothione reductase, putative 0.0946 1 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0328 0.1234 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.0727 0.0727
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0328 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0328 0.1234 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0328 0.1234 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0946 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0946 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0465 0.3178 0.2642
Plasmodium vivax thioredoxin reductase, putative 0.0946 1 1
Onchocerca volvulus Peroxidasin homolog 0.0465 0.3178 1
Schistosoma mansoni peroxidasin 0.0465 0.3178 0.2642
Onchocerca volvulus 0.0465 0.3178 1
Leishmania major trypanothione reductase 0.0946 1 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Onchocerca volvulus 0.0465 0.3178 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0328 0.1234 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.3178 0.2642
Trichomonas vaginalis glutathione reductase, putative 0.0328 0.1234 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0465 0.3178 1
Echinococcus granulosus peroxidasin 0.0465 0.3178 0.2642

Activities

Activity type Activity value Assay description Source Reference
behavior (functional) W 0 Gross behavioral effects ascertained in mice; W indicates weak stimulant or depressant activity of little significance. ChEMBL. 3039136
ED50 (functional) = 8 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis ChEMBL. 3039136
ED50 (functional) = 8 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis ChEMBL. 3039136
ED50 (functional) ~ 41 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity ChEMBL. 3039136
ED50 (functional) ~ 41 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity ChEMBL. 3039136
Ki (binding) = 16 nM Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 16 nM Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 30.8 nM Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 30.8 nM Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 45.7 nM Inhibition the uptake of tritiated serotonin(5-HT)by the serotonin transporter SERT in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 45.7 nM Inhibition the uptake of tritiated serotonin(5-HT)by the serotonin transporter SERT in rat synaptosomes ChEMBL. 3039136

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

Bibliographic References

1 literature reference was collected for this gene.

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