Detailed information for compound 1672370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.56 | Formula: C23H30N2O5S
  • H donors: 0 H acceptors: 3 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccc(cc1)OCc1ccc(cc1)S(=O)(=O)C)OC(C)(C)C
  • InChi: 1S/C23H30N2O5S/c1-23(2,3)30-22(26)25-15-13-24(14-16-25)19-7-9-20(10-8-19)29-17-18-5-11-21(12-6-18)31(4,27)28/h5-12H,13-17H2,1-4H3
  • InChiKey: XEVQTJQCJMBCQP-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 G protein-coupled receptor 119 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.3362 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.3362 0.3362
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.3362 1
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.3362 0.3362
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.008 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Schistosoma mansoni neuropeptide receptor 0.008 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.3362 0.3362
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.3362 0.3362
Brugia malayi hypothetical protein 0.0041 0.3362 1
Echinococcus multilocularis G protein coupled receptor 139 0.008 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.3362 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.3362 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 62.6 microL/min/mg Intrinsic clearance in human liver microsomes after 30 mins ChEMBL. No reference
EC50 (functional) > 7.5 uM Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay ChEMBL. 22545772
Intrinsic activity (binding) = 62 % Intrinsic activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay relative to oleoylethanolamide ChEMBL. 22545772

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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