Detailed information for compound 1637512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.505 | Formula: C24H27F3N6O2
  • H donors: 0 H acceptors: 4 LogP: 3.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1CN(CC[C@H]1N(C(=O)Cc1ccc(cc1)n1cnnn1)C)Cc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C24H27F3N6O2/c1-31(23(34)13-17-5-9-20(10-6-17)33-16-28-29-30-33)21-11-12-32(15-22(21)35-2)14-18-3-7-19(8-4-18)24(25,26)27/h3-10,16,21-22H,11-15H2,1-2H3/t21-,22+/m1/s1
  • InChiKey: MTJFPNPDPMDLQJ-YADHBBJMSA-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 G protein-coupled receptor 119 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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) 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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
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
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

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
Loa Loa (eye worm) histone deacetylase 7A 0.0694 0.2817 0.2817
Echinococcus granulosus calcium activated potassium channel variant 0.0042 0.0122 0.0122
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.0123
Schistosoma mansoni voltage-gated potassium channel 0.0052 0.0164 0.0164
Echinococcus granulosus histone deacetylase 3 0.2434 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0048 0.0147 0.0147
Toxoplasma gondii histone deacetylase HDAC2 0.2434 1 1
Echinococcus multilocularis histone deacetylase 1 0.2434 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0016 0.0017 0.0017
Echinococcus multilocularis histone deacetylase 3 0.2434 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0042 0.0122 0.0122
Echinococcus granulosus voltage gated potassium channel 0.0016 0.0017 0.0017
Echinococcus multilocularis histone deacetylase 6 0.0694 0.2817 0.2817
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2434 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0694 0.2817 0.2817
Echinococcus multilocularis histone deacetylase 6 0.0694 0.2817 0.2817
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0694 0.2817 0.2817
Schistosoma mansoni histone deacetylase hda2 0.0694 0.2817 0.2817
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0042 0.0122 0.0122
Toxoplasma gondii histone deacetylase HDAC3 0.2434 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.2434 1 1
Loa Loa (eye worm) hypothetical protein 0.2434 1 1
Plasmodium falciparum histone deacetylase 1 0.2434 1 1
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Echinococcus multilocularis calcium activated potassium channel 0.0048 0.0147 0.0147
Echinococcus granulosus histone deacetylase 0.0694 0.2817 0.2817
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0048 0.0148 0.0148
Schistosoma mansoni histone deacetylase hda2 0.0694 0.2817 0.2817
Echinococcus multilocularis histone deacetylase 7 0.0694 0.2817 0.2817
Loa Loa (eye worm) histone deacetylase 11 0.0694 0.2817 0.2817
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2434 1 1
Leishmania major histone deacetylase, putative 0.2434 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0123 0.0123
Echinococcus multilocularis histone deacetylase 6 0.0694 0.2817 0.2817
Loa Loa (eye worm) hypothetical protein 0.0016 0.0017 0.0017
Echinococcus granulosus histone deacetylase 7 0.0694 0.2817 0.2817
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0123 0.0123
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0016 0.0017 0.0017
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0016 0.0017 0.0017
Echinococcus granulosus calcium activated potassium channel 0.0048 0.0147 0.0147
Brugia malayi Histone deacetylase family protein 0.0694 0.2817 0.2817
Entamoeba histolytica histone deacetylase, putative 0.2434 1 0.5
Brugia malayi histone deacetylase 11 0.0694 0.2817 0.2817
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2434 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0048 0.0148 0.0148
Loa Loa (eye worm) histone deacetylase 0.0694 0.2817 0.2817
Loa Loa (eye worm) hypothetical protein 0.003 0.0073 0.0073
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0017 0.0017
Echinococcus granulosus histone deacetylase 6 0.0694 0.2817 0.2817
Brugia malayi histone deacetylase 1 (HD1) 0.2434 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.2434 1 1
Echinococcus multilocularis calcium activated potassium channel variant 0.0042 0.0122 0.0122
Schistosoma mansoni histone deacetylase 0.2434 1 1
Loa Loa (eye worm) hypothetical protein 0.0694 0.2817 0.2817
Echinococcus granulosus histone deacetylase 6 0.0694 0.2817 0.2817
Giardia lamblia Histone deacetylase 0.2434 1 0.5
Brugia malayi Histone deacetylase family protein 0.0694 0.2817 0.2817
Echinococcus granulosus histone deacetylase 6 0.0694 0.2817 0.2817
Onchocerca volvulus Histone deacetylase 10 homolog 0.0694 0.2817 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0694 0.2817 0.2817
Leishmania major histone deacetylase, putative 0.2434 1 1
Loa Loa (eye worm) MaxiK calcium-activated potassium channel 0.003 0.0073 0.0073
Echinococcus granulosus histone deacetylase 1 0.2434 1 1
Schistosoma mansoni histone deacetylase 0.2434 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0048 0.0148 0.0148
Echinococcus multilocularis histone deacetylase 8 0.0694 0.2817 0.2817
Loa Loa (eye worm) histone deacetylase 3 0.2434 1 1
Echinococcus multilocularis histone deacetylase 0.0694 0.2817 0.2817
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0048 0.0148 0.0148
Echinococcus granulosus potassium large conductance calcium activated 0.0048 0.0147 0.0147
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.003 0.0073 0.0073
Echinococcus multilocularis potassium large conductance calcium activated 0.0048 0.0147 0.0147
Echinococcus granulosus histone deacetylase 8 0.0694 0.2817 0.2817
Plasmodium vivax histone deacetylase 1, putative 0.2434 1 1
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0017 0.0017
Loa Loa (eye worm) histone deacetylase 1 0.2434 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0052 0.0164 0.0164
Brugia malayi Histone deacetylase 1 0.2434 1 1
Trichomonas vaginalis histone deacetylase, putative 0.2434 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0016 0.0017 0.0017
Trypanosoma brucei histone deacetylase 1 0.2434 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30 % 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) = 0.172 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) = 1.2 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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