Detailed information for compound 340957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.024 | Formula: C23H23ClN2O2S2
  • H donors: 0 H acceptors: 2 LogP: 6.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC[C@H]1Cc1cn(c2c1cccc2)S(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
  • InChi: 1S/C23H23ClN2O2S2/c1-15-20-13-17(24)9-10-22(20)29-23(15)30(27,28)26-14-16(12-18-6-5-11-25(18)2)19-7-3-4-8-21(19)26/h3-4,7-10,13-14,18H,5-6,11-12H2,1-2H3/t18-/m0/s1
  • InChiKey: DDWVEJUFVBSWBZ-SFHVURJKSA-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

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
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0593 0.5297 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0593 0.5297 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0593 0.5297 0.5
Treponema pallidum nitrogen fixation protein (rnfC) 0.0132 0 0.5
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0593 0.5297 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0318 0.2135 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0593 0.5297 0.6973
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0794 0.7597 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 1 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0593 0.5297 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0304 0.1971 0.2594
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0593 0.5297 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0593 0.5297 0.5
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0304 0.1971 0.2594
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0593 0.5297 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0593 0.5297 0.6973
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0593 0.5297 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0593 0.5297 0.5
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0593 0.5297 0.4143
Mycobacterium ulcerans proteasome PrcA 0.0794 0.7597 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0593 0.5297 0.5
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0794 0.7597 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0 nM Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors ChEMBL. 16125933
IC50 (functional) = 11 nM Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor ChEMBL. 16125933
IC50 (functional) = 11 nM Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor ChEMBL. 16125933
Imax (functional) = 87.5 % Maximum inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptors ChEMBL. 16125933
Imax (functional) = 87.5 % Maximum inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptors ChEMBL. 16125933
Ki (binding) = 11 nM Displacement of [3H]-LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells ChEMBL. 16125933
Ki (binding) = 11 nM Displacement of [3H]-LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells ChEMBL. 16125933

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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