Detailed information for compound 321237

Basic information

Technical information
  • TDR Targets ID: 321237
  • Name: 6-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-(4 -fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-tri amine
  • MW: 386.399 | Formula: C19H20F2N6O
  • H donors: 3 H acceptors: 3 LogP: 4.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)OCCNc1nc(N)nc(n1)N[C@H](c1ccc(cc1)F)C
  • InChi: 1S/C19H20F2N6O/c1-12(13-2-4-14(20)5-3-13)24-19-26-17(22)25-18(27-19)23-10-11-28-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
  • InChiKey: UNUSDSJWMRJMCT-LBPRGKRZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N6-[2-(4-fluorophenoxy)ethyl]-N4-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
  • [4-amino-6-[2-(4-fluorophenoxy)ethylamino]-s-triazin-2-yl]-[(1S)-1-(4-fluorophenyl)ethyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D References
Homo sapiens adrenoceptor alpha 1B References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni uridine phosphorylase 0.2306 1 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.2054 0.8608 0.8477
Mycobacterium leprae probable uridine phosphorylase 0.2306 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.1094 0.3311 0.3103
Leishmania major C-8 sterol isomerase-like protein 0.1856 0.7514 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.2054 0.8608 0.8608
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2054 0.8608 0.5
Loa Loa (eye worm) uridine phosphorylase 0.2306 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1856 0.7514 0.728
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1094 0.3311 0.3103
Loa Loa (eye worm) hypothetical protein 0.1856 0.7514 0.6682
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1856 0.7514 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.2054 0.8608 0.8565
Echinococcus granulosus vesicular acetylcholine transporter 0.2054 0.8608 0.8565
Trypanosoma brucei C-8 sterol isomerase, putative 0.1856 0.7514 0.5
Schistosoma mansoni uridine phosphorylase 0.2306 1 1
Echinococcus granulosus uridine phosphorylase 1 0.2306 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0549 0.0301 0.0301
Echinococcus multilocularis uridine phosphorylase 1 0.2306 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2054 0.8608 0.8142

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 57 % Oral bioavailability in rat ChEMBL. 15261279
Ki (binding) = 2 nM Binding affinity against 5-Hydroxy tryptamine 7 receptor ChEMBL. 15261279
Ki (binding) = 2 nM Binding affinity against 5-Hydroxy tryptamine 7 receptor ChEMBL. 15261279
Ki (binding) = 100 nM Binding affinity against Alpha1 adrenergic receptor ChEMBL. 15261279
Ki (binding) = 100 nM Binding affinity against Alpha1 adrenergic receptor ChEMBL. 15261279
Ki (binding) > 1000 nM Binding affinity against 5-Hydroxy tryptamine 6 receptor ChEMBL. 15261279
Ki (binding) > 1000 nM Binding affinity against 5-Hydroxy tryptamine 2C receptor ChEMBL. 15261279
Ki (binding) > 1000 nM Binding affinity against 5-Hydroxy tryptamine 6 receptor ChEMBL. 15261279
Ki (binding) > 1000 nM Binding affinity against 5-Hydroxy tryptamine 2C receptor ChEMBL. 15261279

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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