Detailed information for compound 1768370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.92 | Formula: C18H24ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1cc(ccc1S(=O)(=O)c1ccccc1)N1CCNCC1)C.Cl
  • InChi: 1S/C18H23N3O2S.ClH/c1-20(2)17-14-15(21-12-10-19-11-13-21)8-9-18(17)24(22,23)16-6-4-3-5-7-16;/h3-9,14,19H,10-13H2,1-2H3;1H
  • InChiKey: UFAWUJONNLDZSF-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
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
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 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
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0152 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.3996 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0152 0 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3238 0.8029 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3238 0.8029 1
Brugia malayi RE15519p 0.0152 0 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0152 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0152 0 0.5
Brugia malayi G protein-coupled receptor 0.0152 0 0.5
Brugia malayi sulfakinin receptor protein 0.0152 0 0.5
Brugia malayi GnHR receptor homolog 0.0152 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1152 0.2601 0.2601
Mycobacterium ulcerans hypothetical protein 0.1911 0.4577 0.5
Brugia malayi G-protein coupled receptor 0.0152 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3184 0.7887 0.9706
Brugia malayi follicle stimulating hormone receptor 0.0152 0 0.5
Brugia malayi AKH receptor 0.0152 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3238 0.8029 1
Onchocerca volvulus 0.3238 0.8029 1
Giardia lamblia Hypothetical protein 0.1911 0.4577 0.5
Brugia malayi Serotonin receptor 0.0152 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3238 0.8029 0.8029
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0152 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.1152 0.2601 0.2601
Schistosoma mansoni neuropeptide receptor 0.3996 1 1
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi Dopamine receptor 0.0152 0 0.5
Giardia lamblia Hypothetical protein 0.1911 0.4577 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.3996 1 1
Brugia malayi neuropeptide F receptor 0.0152 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0152 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1911 0.4577 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0152 0 0.5
Brugia malayi neuropeptide F receptor 0.0152 0 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0152 0 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.3238 0.8029 0.8029
Brugia malayi G-protein coupled receptor 0.0152 0 0.5
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi putative neuropeptide receptor 0.0152 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3184 0.7887 0.9706
Brugia malayi Dopamine receptor protein 1 0.0152 0 0.5
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.3238 0.8029 0.8029
Brugia malayi hypothetical protein 0.0152 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0152 0 0.5
Brugia malayi larval opioid receptor 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3238 0.8029 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3184 0.7887 0.9706
Brugia malayi Serotonin receptor 0.0152 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3184 0.7887 0.9706
Brugia malayi Melatonin receptor type 1A 0.0152 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3238 0.8029 1
Brugia malayi hypothetical protein 0.0152 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1911 0.4577 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1857 0.4435 0.5523
Loa Loa (eye worm) hypothetical protein 0.3184 0.7887 0.9823
Brugia malayi hypothetical protein 0.0152 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 17 % Partial agonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as induction of intracellular cAMP production after 30 mins ChEMBL. 23787290
Ki (binding) = 30.1 nM Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins ChEMBL. 23787290

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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