Detailed information for compound 1720472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.567 | Formula: C23H31FN2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)NCC1CCN(CC1)CCOc1ccccc1C(C)C
  • InChi: 1S/C23H31FN2O3S/c1-18(2)22-5-3-4-6-23(22)29-16-15-26-13-11-19(12-14-26)17-25-30(27,28)21-9-7-20(24)8-10-21/h3-10,18-19,25H,11-17H2,1-2H3
  • InChiKey: IXEYQNFHDYVRSV-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
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

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
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.1931 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0466 0.1852 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.1931 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.1011 0.4886 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0466 0.1852 0.3605
Echinococcus granulosus arachidonate 5 lipoxygenase 0.019 0.0319 0.0373
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.1931 1 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.1931 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0159 0.0142 0.0765
Entamoeba histolytica branched-chain amino acid aminotransferase, putative 0.1931 1 0.5
Plasmodium vivax aminodeoxychorismate lyase, putative 0.0554 0.2343 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1011 0.4886 1
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.1931 1 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.019 0.0319 0.0373
Schistosoma mansoni lipoxygenase 0.019 0.0319 0.172
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.1931 1 1
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.1931 1 1
Leishmania major branched-chain amino acid aminotransferase, putative 0.1931 1 1
Plasmodium falciparum aminodeoxychorismate lyase 0.0554 0.2343 0.5
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.1931 1 1
Trypanosoma cruzi Aminotransferase class IV, putative 0.0554 0.2343 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.1931 1 1
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.1931 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0466 0.1852 0.3605
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.1931 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 50 nM Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr ChEMBL. 22926225
Ki (binding) = 60 nM Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr ChEMBL. 22926225
Ki (binding) = 141 nM Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr ChEMBL. 22926225
Ki (binding) = 313 nM Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr ChEMBL. 22926225

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.