If you know the target of your compounds/drug candidates, then you may want to speciifically test the activity on that target. For example, if the compounds inhibit a kinase, perhaps you should first determine how effective the compounds are in inhibiting the target kinase. In structure activity relationship analyses you typically introduce modifications into the chemical structure and determine its effects on the activity. There are so many different ways to do it. You should work closely with a biologist and a chemist to design the best experiments.