Detailed information for compound 171727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.283 | Formula: C18H23BrFNO2
  • H donors: 0 H acceptors: 1 LogP: 4.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCCN1C2CCC1C(C(C2)c1ccc(cc1)Br)C(=O)OC
  • InChi: 1S/C18H23BrFNO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h3-6,14-17H,2,7-11H2,1H3
  • InChiKey: NXMMKEXYZVPSRX-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 Norepinephrine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) solute carrier family 6 member 4 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
Onchocerca volvulus 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 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
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) hypothetical protein 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) serotonin transporter b 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 norepinephrine/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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
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 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0531 0.199 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0531 0.199 0.5
Leishmania major hypothetical protein, conserved 0.0531 0.199 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0531 0.199 0.5
Brugia malayi YY1-associated factor 2 0.0531 0.199 0.199
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0531 0.199 0.199
Loa Loa (eye worm) hypothetical protein 0.0531 0.199 0.199
Trypanosoma cruzi WLM domain containing protein, putative 0.0531 0.199 0.5
Loa Loa (eye worm) hypothetical protein 0.0531 0.199 0.199
Trypanosoma cruzi hypothetical protein, conserved 0.0531 0.199 0.5
Onchocerca volvulus 0.0531 0.199 0.199
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0 0.5
Leishmania major hypothetical protein, conserved 0.0531 0.199 0.5
Loa Loa (eye worm) hypothetical protein 0.0531 0.199 0.199
Echinococcus multilocularis zinc finger protein Ran binding 0.0531 0.199 0.199
Echinococcus granulosus SWI:SNF matrix associated 0.1493 1 1
Onchocerca volvulus 0.0531 0.199 0.199
Echinococcus multilocularis SWI:SNF matrix associated 0.1493 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0531 0.199 0.5
Chlamydia trachomatis SWIB complex protein 0.1493 1 0.5
Schistosoma mansoni hypothetical protein 0.1493 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0531 0.199 0.5
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0531 0.199 0.199
Onchocerca volvulus 0.1493 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1493 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0531 0.199 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1493 1 1
Schistosoma mansoni hypothetical protein 0.1493 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 0.199 0.199
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1493 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0531 0.199 0.199
Loa Loa (eye worm) hypothetical protein 0.0531 0.199 0.199
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0531 0.199 0.199
Echinococcus granulosus zinc finger protein Ran binding 0.0531 0.199 0.199
Schistosoma mansoni hypothetical protein 0.1493 1 1
Onchocerca volvulus 0.0531 0.199 0.199
Plasmodium vivax hypothetical protein, conserved 0.1493 1 0.5
Echinococcus granulosus ring and YY1 binding protein 0.0531 0.199 0.199
Schistosoma mansoni zinc finger protein 0.0531 0.199 0.199
Trypanosoma cruzi hypothetical protein, conserved 0.0531 0.199 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0531 0.199 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0531 0.199 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1493 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1493 1 1
Schistosoma mansoni hypothetical protein 0.0531 0.199 0.199
Leishmania major hypothetical protein, conserved 0.0531 0.199 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0531 0.199 0.199
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0531 0.199 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1493 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1493 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1493 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0531 0.199 0.199
Trypanosoma cruzi hypothetical protein, conserved 0.0531 0.199 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0531 0.199 0.5
Loa Loa (eye worm) brahma associated protein 0.1493 1 1
Leishmania major hypothetical protein, conserved 0.0531 0.199 0.5
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0531 0.199 0.199
Schistosoma mansoni fusion 0.0531 0.199 0.199
Echinococcus multilocularis ring and YY1 binding protein 0.0531 0.199 0.199
Onchocerca volvulus 0.0531 0.199 0.199
Schistosoma mansoni brg-1 associated factor 0.1493 1 1
Schistosoma mansoni TRABID protein (C64 family) 0.0531 0.199 0.199
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0531 0.199 0.199
Leishmania major hypothetical protein, conserved 0.0531 0.199 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1493 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.1493 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0531 0.199 0.199
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1493 1 1
Schistosoma mansoni RNA binding protein 0.0531 0.199 0.199
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1493 1 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.1493 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1493 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.33 nM Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate ChEMBL. 11714608
Ki (binding) = 3.33 nM Displacement of [3H]-CIT from dopamine transporter of rat striatal homogenate ChEMBL. 15482938
Ki (binding) = 3.33 nM Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate ChEMBL. 11714608
Ki (binding) = 3.33 nM Displacement of [3H]-CIT from dopamine transporter of rat striatal homogenate ChEMBL. 15482938
Ki (binding) = 36.4 nM Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 36.4 nM Displacement of [3H]-cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate ChEMBL. 15482938
Ki (binding) = 36.4 nM Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 36.4 nM Displacement of [3H]-cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate ChEMBL. 15482938
Ki (binding) = 196 nM Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 196 nM Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate ChEMBL. 15482938
Ki (binding) = 196 nM Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 196 nM Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate ChEMBL. 15482938
Selectivity (binding) = 10.9 Ratio of Ki for dopamine and serotonin transporters ChEMBL. 15482938
Selectivity (binding) = 58.9 Ratio of Ki for dopamine and norepinephrine transporters ChEMBL. 15482938
Selectivity ratio (binding) = 10.9 Selectivity for DAT determined as ratio of binding affinity for SERT to that for DAT ChEMBL. 11714608
Selectivity ratio (binding) = 58.9 Selectivity for DAT determined as ratio of binding affinity for NET to that for DAT ChEMBL. 11714608

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

2 literature references were collected for this gene.

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