Detailed information for compound 511405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.375 | Formula: C19H21NO3
  • H donors: 1 H acceptors: 0 LogP: 2.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1NC[C@H](OC1)[C@H](c1ccccc1)Oc1cccc2c1OCC2
  • InChi: 1S/C19H21NO3/c1-2-5-14(6-3-1)19(17-13-20-10-12-21-17)23-16-8-4-7-15-9-11-22-18(15)16/h1-8,17,19-20H,9-13H2/t17-,19-/m0/s1
  • InChiKey: JTCQOAITNDJYSA-HKUYNNGSSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 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
Treponema pallidum sodium- and chloride- dependent 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
Echinococcus granulosus serotonin 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
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 mansoni norepinephrine/norepinephrine 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
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
Brugia malayi Sodium:neurotransmitter symporter family protein 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
Loa Loa (eye worm) norepinephrine transporter 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 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
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.3866 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Plasmodium vivax enoyl-acyl carrier protein reductase 0.3866 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.3866 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0061 0.0879
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0262 0.0614 0.0556
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0262 0.0614 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.0692 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.0692 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.0692 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0262 0.0614 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0262 0.0614 0.8756
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0061 0.0879
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.0692 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0262 0.0614 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.0692 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0262 0.0614 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0262 0.0614 0.8865
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0262 0.0614 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0061 0.0879
Loa Loa (eye worm) serotonin transporter b 0.0292 0.0692 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0061 0.0879
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0262 0.0614 0.8865
Onchocerca volvulus 0.0292 0.0692 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Loa Loa (eye worm) retinol dehydrogenase 12 0.0262 0.0614 0.8865
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0061 0.0879
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0061 0.0879
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.3866 1 1
Loa Loa (eye worm) oxidoreductase 0.0262 0.0614 0.8865
Schistosoma mansoni dihydropteridine reductase 0.0262 0.0614 0.8865
Trypanosoma brucei oxidoreductase-like protein 0.0262 0.0614 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.3866 1 1
Leishmania major oxidoreductase-like protein 0.0262 0.0614 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0262 0.0614 0.0556
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0061 0.0879
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0061 0.0879
Chlamydia trachomatis oxoacy-ACP reductase 0.0262 0.0614 0.0556
Onchocerca volvulus 0.0262 0.0614 0.8756
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0061 0.0879
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0061 0.0879
Echinococcus multilocularis serotonin transporter 0.0292 0.0692 1
Trichomonas vaginalis hypothetical protein 0.3866 1 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0061 0.0879
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0061 0.0879
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.3866 1 1
Echinococcus granulosus serotonin transporter 0.0292 0.0692 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0262 0.0614 0.8865
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0061 0.0879
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0061 0.0879
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0262 0.0614 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.0692 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0262 0.0614 0.5
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0262 0.0614 0.0556
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0061 0.0879
Loa Loa (eye worm) hypothetical protein 0.0292 0.0692 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0061 0.0879
Leishmania major pteridine reductase 1 0.0262 0.0614 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0061 0.0879
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0061 0.0879
Onchocerca volvulus 0.0262 0.0614 0.8756
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.0692 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0061 0.0879
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0133 0.0278 0.4024
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0262 0.0614 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0133 0.0278 0.4024
Loa Loa (eye worm) hypothetical protein 0.005 0.0061 0.0879
Trypanosoma brucei pteridine reductase 1 0.0262 0.0614 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0262 0.0614 0.8756
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0061 0.0879
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.3866 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.0614 0.8865
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0061 0.0879
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0061 0.0879
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0262 0.0614 0.8865
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.0692 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0262 0.0614 0.0556
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0262 0.0614 0.0556
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0061 0.0879
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0061 0.0879

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of histamine H1 receptor (unknown origin) ChEMBL. 18387300
Activity (binding) 0 Inhibition of histamine H1 receptor (unknown origin) ChEMBL. 18387300
Ki (binding) Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells ChEMBL. 18387300
Ki (binding) 0 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells ChEMBL. 18387300
Ki (binding) = 12 nM Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells ChEMBL. 18387300
Ki (binding) = 12 nM Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells ChEMBL. 18387300
Ki (binding) = 1800 nM Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells ChEMBL. 18387300
Ki (binding) = 1800 nM Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells ChEMBL. 18387300

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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