Detailed information for compound 338007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.334 | Formula: C16H20FNO2
  • H donors: 1 H acceptors: 1 LogP: 2.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C2CCC(N2)CC1c1ccc(c(c1)C)F
  • InChi: 1S/C16H20FNO2/c1-9-7-10(3-5-13(9)17)12-8-11-4-6-14(18-11)15(12)16(19)20-2/h3,5,7,11-12,14-15,18H,4,6,8H2,1-2H3
  • InChiKey: MMLRFWSQUZRITP-UHFFFAOYSA-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 Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 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
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 noradrenaline 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
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
Onchocerca volvulus 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) 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
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 %
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 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
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 522 aa 22.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
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 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
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 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.0341 0.0392
Echinococcus multilocularis GPCR, family 2 0.0052 0.0015 0.0017
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.1751 0.201
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0198 0.0227
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0015 0.0017
Schistosoma mansoni carbonic anhydrase 0.0605 0.4012 0.4607
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.012 0.0048
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Echinococcus granulosus dynactin 5 p25 0.0069 0.0139 0.016
Toxoplasma gondii exonuclease III APE 0.006 0.0072 0.018
Schistosoma mansoni ap endonuclease 0.006 0.0072 0.0083
Trypanosoma brucei carbonic anhydrase-like protein 0.1256 0.8709 1
Echinococcus granulosus serotonin transporter 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) hypothetical protein 0.0051 0.0008 0.0009
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0139 1
Schistosoma mansoni hypothetical protein 0.0112 0.0448 0.0514
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0072 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1256 0.8709 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0633 0.4214 0.6427
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0015 0.0017
Loa Loa (eye worm) hypothetical protein 0.0163 0.0821 0.0942
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1256 0.8709 1
Echinococcus multilocularis serotonin transporter 0.0292 0.1751 0.201
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.006 0.0072 0.0083
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1256 0.8709 1
Onchocerca volvulus 0.0066 0.012 0.0686
Onchocerca volvulus 0.0292 0.1751 1
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0605 0.4012 0.4607
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) serotonin transporter b 0.0292 0.1751 0.201
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0066 0.012 0.0048
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0163 0.0821 0.0942
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0952 0.6517 1
Plasmodium falciparum carbonic anhydrase 0.0605 0.4012 1
Schistosoma mansoni hypothetical protein 0.0728 0.49 0.5627
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0139 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0163 0.0821 0.0942
Brugia malayi Calcitonin receptor-like protein seb-1 0.0163 0.0821 0.0942
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1256 0.8709 1
Echinococcus multilocularis geminin 0.0728 0.49 0.5627
Schistosoma mansoni hypothetical protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) hypothetical protein 0.0052 0.0015 0.0017
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Leishmania major carbonic anhydrase family protein, putative 0.1115 0.7697 0.8829
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Leishmania major carbonic anhydrase-like protein 0.1256 0.8709 1
Echinococcus granulosus GPCR family 2 0.0052 0.0015 0.0017
Entamoeba histolytica carbonic anhydrase, putative 0.1115 0.7697 1
Entamoeba histolytica ankyrin, putative 0.0069 0.0139 0.0088
Brugia malayi exodeoxyribonuclease III family protein 0.006 0.0072 0.0083
Schistosoma mansoni ap endonuclease 0.006 0.0072 0.0083
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.0341 0.0392
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1115 0.7697 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0605 0.4012 0.4607
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0139 0.0088
Brugia malayi MH2 domain containing protein 0.0534 0.3497 0.4016
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Mycobacterium ulcerans transferase 0.0066 0.012 0.0048
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0015 0.0017
Brugia malayi latrophilin 2 splice variant baaae 0.0112 0.0448 0.0514
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.1751 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0534 0.3497 0.4016
Schistosoma mansoni carbonic anhydrase 0.1115 0.7697 0.8838
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0482 0.3125 0.4738
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0015 0.0017
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0015 0.0017
Schistosoma mansoni hypothetical protein 0.0728 0.49 0.5627
Echinococcus multilocularis carbonic anhydrase II 0.1256 0.8709 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0072 0.018
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.1751 0.201
Loa Loa (eye worm) transcription factor SMAD2 0.0534 0.3497 0.4016
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1256 0.8709 1
Loa Loa (eye worm) hypothetical protein 0.1184 0.8192 0.9406
Mycobacterium ulcerans carbonic anhydrase 0.1115 0.7697 0.768
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0015 0.0017
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1256 0.8709 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.1751 0.201
Echinococcus granulosus carbonic anhydrase II 0.1256 0.8709 1
Brugia malayi jmjC domain containing protein 0.0097 0.0341 0.0392
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0112 0.0448 0.0514
Loa Loa (eye worm) hypothetical protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0083 0.0095
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1256 0.8709 1
Echinococcus granulosus geminin 0.0728 0.49 0.5627
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0605 0.4012 0.4607
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.006 0.0072 0.0083
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0139 0.0104
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0015 0.0017
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1256 0.8709 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.006 0.0072 0.5
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.006 0.0072 0.0083
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.1751 0.201
Toxoplasma gondii hypothetical protein 0.0605 0.4012 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.23 nM Inhibition of [3H]-nisoxetine binding to rat cerebral cortex norepinephrine transporter ChEMBL. 15916437
IC50 (binding) = 4.23 nM Inhibition of [3H]-nisoxetine binding to rat cerebral cortex norepinephrine transporter ChEMBL. 15916437
IC50 (binding) = 9.38 nM Inhibition of [3H]-WIN- 35,428 binding to rat striatal dopamine transporter ChEMBL. 15916437
IC50 (binding) = 9.38 nM Inhibition of [3H]-WIN- 35,428 binding to rat striatal dopamine transporter ChEMBL. 15916437
IC50 (binding) = 69.8 nM Inhibition of [3H]-paroxetine binding to rat cortex serotonin transporter ChEMBL. 15916437
IC50 (binding) = 69.8 nM Inhibition of [3H]-paroxetine binding to rat cortex serotonin transporter ChEMBL. 15916437
Ki (binding) = 2.12 nM Displacement of [3H]-nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex ChEMBL. 15916437
Ki (binding) = 2.12 nM Displacement of [3H]-nisoxetine from norepinephrine transporter (NET) of rat cerebral cortex ChEMBL. 15916437
Ki (binding) = 17.1 nM Displacement of [3H]-paroxetine from serotonin transporter (5-HT) of rat cerebral cortex ChEMBL. 15916437
Ki (binding) = 17.1 nM Displacement of [3H]-paroxetine from serotonin transporter (5-HT) of rat cerebral cortex ChEMBL. 15916437

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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