Detailed information for compound 1642321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.588 | Formula: C23H29N7OS
  • H donors: 0 H acceptors: 5 LogP: 2.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCN(CC1)Cc1nc2c(s1)CCCC2)C)Cc1ccc(cc1)n1cnnn1
  • InChi: 1S/C23H29N7OS/c1-28(23(31)14-17-6-8-19(9-7-17)30-16-24-26-27-30)18-10-12-29(13-11-18)15-22-25-20-4-2-3-5-21(20)32-22/h6-9,16,18H,2-5,10-15H2,1H3
  • InChiKey: BIXKSWBUHPYYET-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 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
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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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 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 granulosus potassium voltage gated channel subfamily H 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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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 granulosus dihydropyrimidine dehydrogenase NADP 0.401 0.3899 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 1.0269 1 1
Echinococcus multilocularis 0.0021 0.0012 0.0021
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 1.0269 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0039 0.0035
Loa Loa (eye worm) hypothetical protein 0.0013 0.0004 0.0791
Schistosoma mansoni dihydroorotate dehydrogenase 1.0269 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 1.0269 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.401 0.3899 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0039 0.0035
Trypanosoma cruzi cytochrome P450, putative 0.003 0.0021 0.0009
Schistosoma mansoni hypothetical protein 0.0021 0.0012 0.0008
Loa Loa (eye worm) hypothetical protein 0.0039 0.0029 0.5823
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0035 0.0079
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0021 0.4191
Brugia malayi Cytochrome P450 family protein 0.006 0.005 0.0046
Leishmania major dihydroorotate dehydrogenase 1.0269 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 1.0269 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.401 0.3899 0.3897
Loa Loa (eye worm) CYP4Cod1 0.003 0.0021 0.4191
Schistosoma mansoni cytochrome P450 0.0021 0.0012 0.0008
Trypanosoma brucei cytochrome P450, putative 0.003 0.0021 0.0009
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 1.0269 1 1
Brugia malayi cytochrome P450 0.0021 0.0012 0.0008
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.401 0.3899 0.5
Trypanosoma cruzi cytochrome P450, putative 0.003 0.0021 0.0009
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0035 0.0031
Brugia malayi Cytochrome P450 family protein 0.003 0.0021 0.0017
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.401 0.3899 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 1.0269 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 1.0269 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 1.0269 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 1.0269 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.401 0.3899 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.005 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.401 0.3899 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0035 0.0079
Brugia malayi Cytochrome P450 family protein 0.0021 0.0012 0.0008
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 1.0269 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0021 0.4191
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 1.0269 1 1
Leishmania major cytochrome p450-like protein 0.003 0.0021 0.0009
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.401 0.3899 0.3892
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.401 0.3899 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 1.0269 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.003 0.0021 0.0009
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.401 0.3899 1
Brugia malayi Cytochrome P450 family protein 0.003 0.0021 0.0017
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.401 0.3899 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.401 0.3899 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0035 0.6973
Echinococcus granulosus cytochrome P450 2K1 0.0021 0.0012 0.0021
Loa Loa (eye worm) cytochrome P450 0.0021 0.0012 0.246
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.401 0.3899 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 68 % 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) = 0.396 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) = 7.6 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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