Detailed information for compound 1596822

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.361 | Formula: C17H14FNO3S
  • H donors: 1 H acceptors: 2 LogP: 2.66 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)S(=O)(=O)c1ccc2c(c1)oc1c2CCNC1
  • InChi: 1S/C17H14FNO3S/c18-11-2-1-3-12(8-11)23(20,21)13-4-5-14-15-6-7-19-10-17(15)22-16(14)9-13/h1-5,8-9,19H,6-7,10H2
  • InChiKey: WDRSQVMCYDMWAP-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
Rattus norvegicus Serotonin 6 (5-HT6) receptor Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 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
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus orexin receptor type 2 Serotonin 6 (5-HT6) receptor   436 aa 355 aa 23.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 6 (5-HT6) receptor   436 aa 351 aa 31.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 6 (5-HT6) receptor   436 aa 358 aa 23.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 6 (5-HT6) receptor   436 aa 352 aa 31.2 %
Loa Loa (eye worm) hypothetical protein Serotonin 6 (5-HT6) receptor   436 aa 370 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0009 0.0033
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0188 0.0179
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0029 0.002
Entamoeba histolytica kinesin, putative 0.0083 0.038 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0208 0.0758
Loa Loa (eye worm) hypothetical protein 0.0013 0.0029 0.0552
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0009 0.0033
Brugia malayi Kinesin motor domain containing protein 0.0083 0.038 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0009 0.0033
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0173 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0009 0.0033
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0029 0.002
Plasmodium vivax kinesin-5 0.0083 0.038 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0188 0.4818
Plasmodium falciparum kinesin-5 0.0083 0.038 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0029 0.0552
Toxoplasma gondii kinesin motor domain-containing protein 0.0083 0.038 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0173 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0009 0.0033
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.2006 1 1
Echinococcus granulosus kinesin family 1 0.0639 0.3161 0.3155
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0029 0.002
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0009 0.0033
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0029 0.0107
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0029 0.0107
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.4024
Giardia lamblia Kinesin-5 0.0083 0.038 0.5
Echinococcus multilocularis kinesin family 1 0.0639 0.3161 0.3155
Schistosoma mansoni hypothetical protein 0.0556 0.2746 1
Schistosoma mansoni kinesin eg-5 0.0083 0.038 0.1384
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0208 0.0758
Loa Loa (eye worm) kinesin-like protein KLP2 0.0083 0.038 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0188 0.4818
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0188 0.0179
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0029 0.002

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.6 nM Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocytoma cells assessed as inhibition of 5-HT-induced cAMP accumulation after 1 hr preincubation by HTRF assay ChEMBL. 22153937
IC50 (binding) = 1 uM Inhibition of human ERG by patch express assay ChEMBL. 22153937
Ki (binding) = 1.6 nM Displacement of [3H]LSD from full length human 5HT6 receptor ChEMBL. 22153937
Ki (binding) = 6.9 nM Displacement of [3H]LSD from full length rat 5HT6 receptor ChEMBL. 22153937

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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