Detailed information for compound 439084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.633 | Formula: C30H37N3O3
  • H donors: 1 H acceptors: 1 LogP: 4.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1CN(C)Cc2c1ccc(c2)OCCCN1CCN(CC1)c1ccccc1O
  • InChi: 1S/C30H37N3O3/c1-31-21-24-20-26(12-13-27(24)28(22-31)23-8-10-25(35-2)11-9-23)36-19-5-14-32-15-17-33(18-16-32)29-6-3-4-7-30(29)34/h3-4,6-13,20,28,34H,5,14-19,21-22H2,1-2H3
  • InChiKey: JVDZRGDMEHJMLV-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
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens histamine receptor H3 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
Onchocerca volvulus 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) solute carrier family 6 member 4 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
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
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
Brugia malayi Sodium:neurotransmitter symporter family 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
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
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) 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 mansoni sodium/chloride dependent transporter 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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus serotonin transporter 0.0146 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0106 0.6251 0.6251
Echinococcus multilocularis serotonin transporter 0.0146 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0047 0.0795 0.0795
Brugia malayi hypothetical protein 0.0112 0.6839 0.6477
Echinococcus multilocularis potassium voltage gated channel protein 0.0059 0.193 0.193
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 1 0.5
Echinococcus granulosus sodium channel protein 0.005 0.1062 0.029
Onchocerca volvulus 0.0146 1 0.5
Echinococcus granulosus shaker cognate 0.0059 0.193 0.1233
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0106 0.6251 0.5927
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0108 0.6447 0.604
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.193 0.1006
Loa Loa (eye worm) voltage-gated potassium channel 0.0059 0.193 0.1006
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0059 0.193 0.1006
Loa Loa (eye worm) norepinephrine transporter 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.6839 0.6477
Schistosoma mansoni voltage-gated potassium channel 0.0108 0.6447 0.604
Leishmania major calcium channel protein, putative,ion transporter, putative 0.005 0.1062 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 1 1
Loa Loa (eye worm) serotonin transporter b 0.0146 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0108 0.6447 0.604
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0098 0.5544 0.5544
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.5224 0.4677
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0108 0.6447 0.614
Echinococcus multilocularis potassium voltage gated channel protein 0.0108 0.6447 0.6447
Loa Loa (eye worm) hypothetical protein 0.0108 0.6447 0.604
Schistosoma mansoni voltage-gated potassium channel 0.0106 0.6251 0.5822
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0095 0.5224 0.4677
Echinococcus granulosus potassium voltage gated channel protein 0.0108 0.6447 0.614
Echinococcus multilocularis sodium channel protein 0.005 0.1062 0.1062
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.005 0.1062 0.029
Echinococcus granulosus potassium voltage gated channel protein 0.0059 0.193 0.1233
Echinococcus multilocularis shaker cognate 0.0059 0.193 0.193

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.7 nM Binding affinity to rat SERT ChEMBL. 17107798
Ki (binding) = 5.7 nM Binding affinity to rat SERT ChEMBL. 17107798
Ki (binding) = 7.2 nM Binding affinity to human SERT ChEMBL. 17107798
Ki (binding) = 7.2 nM Binding affinity to human SERT ChEMBL. 17107798
Ki (binding) = 1108 nM Binding affinity to human histamine H3 receptor ChEMBL. 17107798
Ki (binding) = 1108 nM Binding affinity to human histamine H3 receptor ChEMBL. 17107798

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.