Detailed information for compound 418365

Basic information

Technical information
  • TDR Targets ID: 418365
  • Name: [4-[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anili no)propyl]piperazin-1-yl]propyl]phenyl] thioc yanate
  • MW: 506.653 | Formula: C29H32F2N4S
  • H donors: 0 H acceptors: 1 LogP: 6.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CSc1ccc(cc1)CCCN1CCN(CC1)CCCN(c1ccc(cc1)F)c1ccc(cc1)F
  • InChi: 1S/C29H32F2N4S/c30-25-6-10-27(11-7-25)35(28-12-8-26(31)9-13-28)18-2-17-34-21-19-33(20-22-34)16-1-3-24-4-14-29(15-5-24)36-23-32/h4-15H,1-3,16-22H2
  • InChiKey: AWZZFMHRQQLPMA-UHFFFAOYSA-N  

Network

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Synonyms

  • thiocyanic acid [4-[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-piperazinyl]propyl]phenyl] ester
  • [4-[3-[4-[3-[bis(4-fluorophenyl)amino]propyl]piperazin-1-yl]propyl]phenyl] thiocyanate
  • thiocyanic acid [4-[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazino]propyl]phenyl] ester
  • 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[3-(4-thiocyanatophenyl)propyl]piperazin-1-yl]propyl]aniline
  • 4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[3-(4-thiocyanatophenyl)propyl]-1-piperazinyl]propyl]aniline
  • bis(4-fluorophenyl)-[3-[4-[3-(4-thiocyanatophenyl)propyl]piperazin-1-yl]propyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine 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
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) 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
Loa Loa (eye worm) hypothetical protein 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Onchocerca volvulus 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
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 noradrenaline 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
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
Echinococcus granulosus 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Dopamine transporter   619 aa 551 aa 39.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Dopamine transporter   619 aa 557 aa 23.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Dopamine transporter   619 aa 599 aa 44.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 33.4 %
Echinococcus multilocularis sodium and chloride dependent glycine Dopamine transporter   619 aa 599 aa 41.9 %
Onchocerca volvulus Transmembrane protein 120 homolog Dopamine transporter   619 aa 578 aa 32.9 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 588 aa 40.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 32.9 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Dopamine transporter   619 aa 509 aa 40.1 %
Echinococcus granulosus sodium and chloride dependent glycine Dopamine transporter   619 aa 594 aa 41.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 636 aa 31.8 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Dopamine transporter   619 aa 522 aa 36.0 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Plasmodium vivax hypothetical protein, conserved Dopamine transporter   619 aa 657 aa 20.1 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 558 aa 41.8 %
Onchocerca volvulus Dopamine transporter   619 aa 612 aa 23.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0109 0.0207 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1386 1 1
Echinococcus multilocularis thymidine phosphorylase 0.1386 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.0207 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.0207 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.0207 1
Echinococcus granulosus serotonin transporter 0.0109 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0109 0.0207 1
Echinococcus multilocularis serotonin transporter 0.0109 0.0207 0.0207
Onchocerca volvulus 0.0109 0.0207 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.0207 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.0207 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0391 0.2369 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0207 1
Loa Loa (eye worm) serotonin transporter b 0.0109 0.0207 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.0207 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.1386 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 99.8 nM Displacement of [3H]WIN 35428 from DAT in Sprague-Dawley rat striatum ChEMBL. 15566284
IC50 (binding) = 99.8 nM Displacement of [3H]WIN 35428 from DAT in Sprague-Dawley rat striatum ChEMBL. 15566284

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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