Detailed information for compound 1493251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.972 | Formula: C23H23ClN4O3S
  • H donors: 3 H acceptors: 4 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCNCC1)Nc1ccc2c(c1)c(n[nH]2)S(=O)(=O)c1cccc2c1cccc2.Cl
  • InChi: 1S/C23H22N4O3S.ClH/c28-22(16-10-12-24-13-11-16)25-17-8-9-20-19(14-17)23(27-26-20)31(29,30)21-7-3-5-15-4-1-2-6-18(15)21;/h1-9,14,16,24H,10-13H2,(H,25,28)(H,26,27);1H
  • InChiKey: OGBKOVKIKJBWGS-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 6, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2A Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
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 granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Schistosoma mansoni 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
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0513 0.3502 0.6542
Loa Loa (eye worm) hypothetical protein 0.0383 0.1858 0.2559
Toxoplasma gondii ubiquinol cytochrome c oxidoreductase, putative 0.0236 0 0.5
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0236 0 0.5
Echinococcus multilocularis ubiquinol cytochrome c reductase, Rieske 0.0513 0.3502 0.0594
Loa Loa (eye worm) ubiquinol-cytochrome c reductase 0.0513 0.3502 1
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.7562 0.6471
Plasmodium falciparum cytochrome b-c1 complex subunit Rieske, putative 0.0236 0 0.5
Plasmodium vivax ubiquinol cytochrome c oxidoreductase, putative 0.0236 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1026 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.048 0.3091 0.7504
Echinococcus granulosus ubiquinol cytochrome c reductase Rieske 0.0513 0.3502 0.0594
Echinococcus granulosus hypothetical protein 0.0859 0.7889 0.6944
Wolbachia endosymbiont of Brugia malayi Rieske Fe-S protein 0.0236 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0513 0.3502 1
Brugia malayi Serotonin receptor 0.0581 0.4371 1
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0236 0 0.5
Leishmania major reiske iron-sulfur protein precursor, putative 0.0236 0 0.5
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0513 0.3502 0.6542
Loa Loa (eye worm) hypothetical protein 0.0383 0.1858 0.2559
Schistosoma mansoni ubiquinol--cytochrome C reductase 0.0513 0.3502 1
Trypanosoma brucei rieske iron-sulfur protein, mitochondrial precursor 0.0236 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at 5-HT2B receptor at 0.1 nM to 10 uM by FLIPR assay ChEMBL. 21093272
IC50 (functional) = 8.2 nM Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation ChEMBL. 21093272
Imax (functional) = 100 % Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation relative to SB-271047 ChEMBL. 21093272
Ki (binding) = 1.1 nM Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells ChEMBL. 21093272
Ki (binding) = 33 nM Binding affinity to 5-HT2B receptor ChEMBL. 21093272
Ki (binding) = 1340 nM Binding affinity to 5-HT1D receptor ChEMBL. 21093272
Ki (binding) = 3011 nM Binding affinity to 5-HT1A receptor ChEMBL. 21093272
Ki (binding) > 5000 nM Binding affinity to 5-HT1B receptor ChEMBL. 21093272
Ki (binding) > 5000 nM Binding affinity to 5-HT2C receptor ChEMBL. 21093272
Ki (binding) > 5000 nM Binding affinity to 5-HT7 receptor ChEMBL. 21093272
Ki (binding) > 5000 nM Binding affinity to adrenergic alpha2A receptor ChEMBL. 21093272
Ki (binding) > 5000 nM Binding affinity to dopamine D2 receptor ChEMBL. 21093272

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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