Detailed information for compound 413293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.576 | Formula: C27H34FN3O2
  • H donors: 2 H acceptors: 2 LogP: 4.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN1CC[C@H](C[C@@H]1CCCNC(=O)Nc1cccc(c1)C(=O)C)Cc1ccc(cc1)F
  • InChi: 1S/C27H34FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h3-4,6-7,9-12,19,22,26H,1,5,8,13-18H2,2H3,(H2,29,30,33)/t22-,26-/m0/s1
  • InChiKey: AZOHUEDNMOIDOC-NVQXNPDNSA-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 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 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) hypothetical protein 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 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
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
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
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin 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
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) solute carrier family 6 member 4 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 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
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 2 617 aa 638 aa 32.5 %
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 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glutathione reductase, putative 0.0094 0.1026 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.7978 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0069 0.0144 0.0181
Loa Loa (eye worm) glutathione reductase 0.0272 0.7289 0.9136
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0069 0.0144 0.0181
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0171 0.3722 0.3879
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0094 0.1026 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.7978 1
Trypanosoma cruzi trypanothione reductase, putative 0.0272 0.7289 1
Loa Loa (eye worm) serotonin transporter b 0.0292 0.7978 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0297 0.8147 1
Leishmania major trypanothione reductase 0.0272 0.7289 1
Onchocerca volvulus 0.0292 0.7978 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0272 0.7289 0.8795
Plasmodium vivax thioredoxin reductase, putative 0.0272 0.7289 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.4165 0.522
Loa Loa (eye worm) hypothetical protein 0.0292 0.7978 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.1026 0.5
Echinococcus granulosus serotonin transporter 0.0292 0.7978 1
Toxoplasma gondii thioredoxin reductase 0.0272 0.7289 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0094 0.1026 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0171 0.3722 0.3879
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.7978 1
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.7978 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0272 0.7289 0.9009
Trypanosoma brucei trypanothione reductase 0.0272 0.7289 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0094 0.1026 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0272 0.7289 0.9136
Loa Loa (eye worm) hypothetical protein 0.0171 0.3722 0.4666
Plasmodium falciparum glutathione reductase 0.0272 0.7289 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0272 0.7289 0.9009
Echinococcus multilocularis serotonin transporter 0.0292 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.7978 1
Brugia malayi SWIRM domain containing protein 0.0184 0.4165 0.522
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.7978 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0349 1 1
Brugia malayi Thioredoxin reductase 0.0272 0.7289 0.9136
Brugia malayi glutathione reductase 0.0272 0.7289 0.9136
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0094 0.1026 0.1286
Loa Loa (eye worm) hypothetical protein 0.0171 0.3722 0.4666
Echinococcus granulosus lysine specific histone demethylase 1A 0.0171 0.3722 0.3879
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0094 0.1026 0.5
Plasmodium falciparum thioredoxin reductase 0.0272 0.7289 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.7978 1
Plasmodium vivax glutathione reductase, putative 0.0272 0.7289 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.7978 1
Trichomonas vaginalis mercuric reductase, putative 0.0094 0.1026 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 nM Binding affinity to CCR3 ChEMBL. 16931001
Ki (binding) = 217 nM Inhibition of 5HTT ChEMBL. 16931001
Ki (binding) = 217 nM Inhibition of 5HTT ChEMBL. 16931001
Ki (binding) = 855 nM Inhibition of DAT ChEMBL. 16931001
Ki (binding) = 855 nM Inhibition of DAT ChEMBL. 16931001
Ki (binding) = 1230 nM Inhibition of NET ChEMBL. 16931001
Ki (binding) = 1230 nM Inhibition of NET ChEMBL. 16931001

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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