Detailed information for compound 46713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.348 | Formula: C19H18F3N
  • H donors: 0 H acceptors: 0 LogP: 4.65 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2c1cccc2)(F)F
  • InChi: 1S/C19H18F3N/c20-19(21,22)14-9-7-13(8-10-14)17-12-23-11-3-6-18(23)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
  • InChiKey: GFAORPLVFWRVNE-ZWKOTPCHSA-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
Onchocerca volvulus 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
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
Echinococcus multilocularis 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
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
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 %
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 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
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 %
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 %
Echinococcus granulosus 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 595 aa 34.0 %
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 %
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 %
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 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0087 0.0563 0.0423
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0087 0.0563 0.0423
Mycobacterium ulcerans carboxylesterase, LipT 0.0167 0.1403 1
Onchocerca volvulus 0.0167 0.1403 0.1891
Leishmania major DNA polymerase eta, putative 0.0047 0.0146 0.0492
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0146 0.0089
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0121 0.0407
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Loa Loa (eye worm) hypothetical protein 0.0988 1 1
Echinococcus granulosus neuroligin 0.0167 0.1403 0.1275
Toxoplasma gondii hypothetical protein 0.0051 0.0189 0.3367
Loa Loa (eye worm) carboxylesterase 0.0167 0.1403 0.1275
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0511 0.5004 0.4929
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Echinococcus granulosus acetylcholinesterase 0.0988 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Mycobacterium tuberculosis Carboxylesterase LipT 0.0167 0.1403 1
Plasmodium vivax hypothetical protein, conserved 0.0087 0.0563 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0087 0.0563 0.0423
Loa Loa (eye worm) carboxylesterase 0.0988 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0121 0.0407
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1403 0.1275
Onchocerca volvulus 0.0167 0.1403 0.1891
Onchocerca volvulus 0.0167 0.1403 0.1891
Echinococcus multilocularis serotonin transporter 0.0511 0.5004 0.4929
Loa Loa (eye worm) solute carrier family 6 member 4 0.0511 0.5004 0.4929
Brugia malayi Carboxylesterase family protein 0.0167 0.1403 0.1275
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0167 0.1403 0.1275
Loa Loa (eye worm) hypothetical protein 0.0141 0.1128 0.0996
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Echinococcus multilocularis acetylcholinesterase 0.0988 1 1
Onchocerca volvulus 0.0511 0.5004 1
Loa Loa (eye worm) hypothetical protein 0.0511 0.5004 0.4929
Echinococcus granulosus carboxylesterase 5A 0.0988 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0317 0.2971 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0997 0.0863
Plasmodium falciparum amino acid transporter, putative 0.0087 0.0563 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0087 0.0563 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Toxoplasma gondii hypothetical protein 0.0087 0.0563 1
Echinococcus granulosus BC026374 protein S09 family 0.0167 0.1403 0.1275
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0121 0.0407
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Treponema pallidum sodium- and chloride- dependent transporter 0.0511 0.5004 0.5
Schistosoma mansoni sodium-dependent amino acid transporter 0.0087 0.0563 0.0423
Loa Loa (eye worm) hypothetical protein 0.0988 1 1
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1403 0.1275
Loa Loa (eye worm) serotonin transporter b 0.0511 0.5004 0.4929
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0087 0.0563 0.0423
Schistosoma mansoni sodium/chloride dependent transporter 0.0087 0.0563 0.0423
Schistosoma mansoni BC026374 protein (S09 family) 0.0167 0.1403 0.1275
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0087 0.0563 0.0423
Echinococcus granulosus sodium and chloride dependent glycine 0.0087 0.0563 0.0423
Schistosoma mansoni acetylcholinesterase 0.0167 0.1403 0.1275
Echinococcus multilocularis sodium and chloride dependent glycine 0.0087 0.0563 0.0423
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1224 0.412
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0317 0.2971 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.0563 0.0423
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.1224 0.3871
Echinococcus multilocularis BC026374 protein (S09 family) 0.0167 0.1403 0.1275
Echinococcus multilocularis para nitrobenzyl esterase 0.0167 0.1403 0.1275
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0087 0.0563 0.0423
Echinococcus granulosus sodium and chloride dependent glycine 0.0087 0.0563 0.0423
Brugia malayi Carboxylesterase family protein 0.0167 0.1403 0.1275
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Trichomonas vaginalis spcc417.12 protein, putative 0.0167 0.1403 0.5
Loa Loa (eye worm) hypothetical protein 0.0511 0.5004 0.4929
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 0.2971 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.1224 0.412
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0.1403 1
Loa Loa (eye worm) carboxylesterase 0.0167 0.1403 0.1275
Loa Loa (eye worm) acetylcholinesterase 1 0.0988 1 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0137 0.1093 0.0961
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Schistosoma mansoni sodium/chloride dependent transporter 0.0087 0.0563 0.0423
Loa Loa (eye worm) norepinephrine transporter 0.0511 0.5004 0.4929
Echinococcus granulosus serotonin transporter 0.0511 0.5004 0.4929
Brugia malayi hypothetical protein 0.0167 0.1403 0.1275
Echinococcus granulosus acetylcholinesterase 0.0988 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0167 0.1403 1
Plasmodium falciparum transporter, putative 0.0087 0.0563 0.5
Echinococcus multilocularis neuroligin 0.0167 0.1403 0.1275
Echinococcus multilocularis carboxylesterase 5A 0.0988 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 0.5004 0.4929
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0511 0.5004 0.4929
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0087 0.0563 0.0423
Schistosoma mansoni neuroligin 3 (S09 family) 0.0167 0.1403 0.1275
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0167 0.1403 0.1275
Schistosoma mansoni sodium/chloride dependent transporter 0.0511 0.5004 0.4929
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.0563 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0087 0.0563 0.0423
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0087 0.0563 0.0423
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.0563 0.0423
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.0563 0.0423
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.009 0.0597 0.0457
Brugia malayi hypothetical protein 0.0087 0.0563 0.0423
Echinococcus multilocularis sodium and chloride dependent glycine 0.0087 0.0563 0.0423
Onchocerca volvulus 0.0167 0.1403 0.1891
Brugia malayi Carboxylesterase family protein 0.0167 0.1403 0.1275
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0087 0.0563 0.0423
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0146 0.0492
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0167 0.1403 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.0563 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0087 0.0563 0.0423
Brugia malayi Carboxylesterase family protein 0.0988 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0167 0.1403 0.1275
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0988 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0167 0.1403 0.1275
Schistosoma mansoni gliotactin 0.0167 0.1403 0.1275
Loa Loa (eye worm) hypothetical protein 0.0093 0.0632 0.0493
Loa Loa (eye worm) hypothetical protein 0.0087 0.0563 0.0423
Toxoplasma gondii hypothetical protein 0.0087 0.0563 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Onchocerca volvulus 0.0167 0.1403 0.1891
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.0563 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1403 0.1275
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0223 0.075
Echinococcus multilocularis acetylcholinesterase 0.0988 1 1
Plasmodium vivax amine transporter, putative 0.0087 0.0563 0.5
Brugia malayi Carboxylesterase family protein 0.0167 0.1403 0.1275

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) ~ 2 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis ChEMBL. 3039136
ED50 (functional) ~ 2 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis ChEMBL. 3039136
ED50 (functional) > 3 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity ChEMBL. 3039136
ED50 (functional) > 3 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity ChEMBL. 3039136
Ki (binding) = 4.9 nM Inhibition the uptake of tritiated serotonin(5-HT)by the serotonin transporter SERT in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 4.9 nM Inhibition the uptake of tritiated serotonin(5-HT)by the serotonin transporter SERT in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 10.6 nM Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 10.6 nM Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 128 nM Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 128 nM Inhibition of the uptake of tritiated dopamine (DA) 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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