Detailed information for compound 1828123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.441 | Formula: C23H25F6NO
  • H donors: 1 H acceptors: 0 LogP: 5.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC1CCC(CC1)(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
  • InChi: 1S/C23H25F6NO/c1-30-20-7-9-21(10-8-20,17-5-3-2-4-6-17)15-31-14-16-11-18(22(24,25)26)13-19(12-16)23(27,28)29/h2-6,11-13,20,30H,7-10,14-15H2,1H3
  • InChiKey: WPKQETANFXEHPK-UHFFFAOYSA-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 4 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium/chloride dependent 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
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 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
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
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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
Onchocerca volvulus 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) solute carrier family 6 member 4 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
Loa Loa (eye worm) serotonin transporter b 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus defective proboscis extension response 0.004 0.0047 0.3425
Echinococcus multilocularis Immunoglobulin 0.004 0.0047 0.3425
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0657 0.174 0.174
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.004 0.0047 0.3425
Echinococcus multilocularis roundabout 2 0.0064 0.0111 0.8182
Loa Loa (eye worm) hypothetical protein 0.0073 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Echinococcus multilocularis serotonin transporter 0.0073 0.0136 1
Brugia malayi Fibronectin type III domain containing protein 0.004 0.0047 0.0268
Echinococcus granulosus neuroglian 0.0051 0.0075 0.5514
Brugia malayi hypothetical protein 0.004 0.0047 0.0268
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.3663 1 1
Toxoplasma gondii hypothetical protein 0.3663 1 0.5
Schistosoma mansoni vesicular amine transporter 0.004 0.0047 0.3425
Echinococcus granulosus roundabout 2 0.0064 0.0111 0.8182
Schistosoma mansoni Neurotrimin precursor (hNT) 0.004 0.0047 0.3425
Loa Loa (eye worm) hypothetical protein 0.0064 0.0111 0.0111
Schistosoma mansoni cell adhesion molecule 0.0054 0.0083 0.6092
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Echinococcus granulosus Immunoglobulin 0.004 0.0047 0.3425
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0136 1
Onchocerca volvulus 0.06 0.1585 0.978
Loa Loa (eye worm) hypothetical protein 0.3663 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0657 0.174 1
Loa Loa (eye worm) hypothetical protein 0.3663 1 1
Schistosoma mansoni tyrosine kinase 0.0026 0.0007 0.053
Echinococcus granulosus serotonin transporter 0.0073 0.0136 1
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0073 0.0136 0.0136
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Echinococcus multilocularis neuroglian 0.0051 0.0075 0.5514
Echinococcus granulosus twitchin 0.0051 0.0075 0.5514
Onchocerca volvulus 0.0073 0.0136 0.0839
Loa Loa (eye worm) hypothetical protein 0.0064 0.0111 0.0111
Onchocerca volvulus Tyrosine kinase homolog 0.0613 0.162 1
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0054 0.0083 0.0083
Echinococcus multilocularis basement membrane specific heparan sulfate 0.004 0.0047 0.3425
Loa Loa (eye worm) hypothetical protein 0.0073 0.0136 0.0136
Echinococcus multilocularis Immunoglobulin 0.004 0.0047 0.3425
Brugia malayi Immunoglobulin I-set domain containing protein 0.004 0.0047 0.0268
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0136 0.0781
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Schistosoma mansoni nephrin 0.0051 0.0075 0.5514
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0136 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0054 0.0083 0.6092
Loa Loa (eye worm) hypothetical protein 0.004 0.0047 0.0047
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0136 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM Antagonist activity at human NK1 receptor ChEMBL. 24507922
IC50 (binding) = 190 nM Inhibition of human SERT ChEMBL. 24507922

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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