Detailed information for compound 1636670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.523 | Formula: C23H26F4N2O3S
  • H donors: 0 H acceptors: 3 LogP: 3.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N([C@@H]1CCN(C[C@@H]1F)Cc1ccc(cc1)C(F)(F)F)C)Cc1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C23H26F4N2O3S/c1-28(22(30)13-16-5-9-19(10-6-16)33(2,31)32)21-11-12-29(15-20(21)24)14-17-3-7-18(8-4-17)23(25,26)27/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m0/s1
  • InChiKey: FUJXWKOVWJJEIM-LEWJYISDSA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens G protein-coupled receptor 119 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, 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
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 potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H 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
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 ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor G protein-coupled receptor 119 335 aa 274 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.1414 0.1113
Loa Loa (eye worm) hypothetical protein 0.0013 0.1414 0.1113
Loa Loa (eye worm) hypothetical protein 0.0039 0.7603 0.8121
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8312 0.8924
Onchocerca volvulus 0.0046 0.9262 0.5
Brugia malayi cystatin 0.0046 0.9262 1
Schistosoma mansoni hypothetical protein 0.0046 0.9262 0.9262
Schistosoma mansoni hypothetical protein 0.0046 0.9262 0.9262
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.9017 0.9722
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.9017 0.9722
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.9017 0.9722
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Onchocerca volvulus 0.0046 0.9262 0.5
Loa Loa (eye worm) cystatin-type cysteine proteinase inhibitor CPI-1 0.0046 0.9262 1
Echinococcus granulosus proteinase inhibitor I25 cystatin 0.0046 0.9262 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0046 0.9262 1
Echinococcus multilocularis proteinase inhibitor I25, cystatin 0.0046 0.9262 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.1414 0.1113
Loa Loa (eye worm) cysteine protease inhibitor 0.0046 0.9262 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.9262 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.043 0.043
Onchocerca volvulus 0.0046 0.9262 0.5
Onchocerca volvulus 0.0046 0.9262 0.5
Schistosoma mansoni cystatin B 0.0046 0.9262 0.9262
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.1414 0.1113
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8312 0.8924
Trichomonas vaginalis Clan IH, family I25, phytocystatin-like peptidase inhibitor 0.0046 0.9262 1
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.043 0.043
Echinococcus granulosus Cystatin B Stefin B 0.0046 0.9262 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.9017 0.9722
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Onchocerca volvulus 0.0046 0.9262 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1414 0.1414
Schistosoma mansoni voltage-gated potassium channel 0.0049 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.9262 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1414 0.1414
Brugia malayi cystatin-type cysteine proteinase inhibitor CPI-2, putative 0.0046 0.9262 1
Echinococcus multilocularis Cystatin B (Stefin B) 0.0046 0.9262 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.1414 0.1113
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.043 0.043
Onchocerca volvulus 0.0046 0.9262 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.1414 0.1113
Loa Loa (eye worm) cystatin 0.0046 0.9262 1
Brugia malayi cystatin 0.0046 0.9262 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 85 % Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay relative to oleoylethanolamide ChEMBL. 22061639
EC50 (functional) = 0.004 uM Agonist activity at human GPR119 receptor expressed in HEK293 cells assessed as cAMP accumulation after 45 mins by fluorescence assay ChEMBL. 22061639
IC50 (binding) = 4.2 uM Binding affinity to human ERG ChEMBL. 22061639

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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