GLP1R PAM virtual screen. Compound19 Analogs.

Among the predicted GLP1R PAM actives there are about 600 compounds with > 70% similarity with Compound_19. Some exemplars here. 

TopLeft: drTargetMolName. Top right: GLP1R PAM score. Down left: parent compound. Down right: whether the score is from experimental values or predicted.

We can examine the effect of these molecules on relevant ChEMBL phenotypes using interaction graphs…

…and inspect specific assays involved in such phenotypes with treeMaps. 

For relevant target based assays

ChEMBL phenotypes

Or cytotoxicity assays

Some of these compounds have also full curve data from PubChem GLP1R screens. 

And finally, we can have a look on some of their bio-physicochemical and developability properties. 

Actual or predicted GLP1R PAM score

Molecular Weight

Similarity calculated by DataWarrior

Druglikeness estimated by QuedWeighted

Druglikeness estimated by DataWarrior

Cytotoxicity score calculated from ChEMBL assays