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Computational models

Rational design platform to generate dual-acting kinase and bromodomain inhibitors

In vitro studies suggest dual-acting kinase and bromodomain inhibitors can be rationally designed to treat cancer and inflammatory disease. In vitro, 9 of 628 structurally diverse kinase inhibitors potently inhibited bromodomain containing 4 (BRD4). In cultured multiple myeloma (MM) cells, two dual-acting kinase inhibitors suppressed expression of c-Myc (MYC)-a marker of BRD4 inhibition-whereas compounds that blocked the same kinase targets without inhibiting BRD4 did not. Structural studies suggested pharmacophores for the kinase and bromodomain inhibitory activities overlapped but had distinct features, so the activities could be independently optimized. Next steps include synthesizing inhibitors with potency optimized for both target classes.

SciBX 7(12); doi:10.1038/scibx.2014.357
Published online March 27, 2014

Platform unpatented; licensing status not applicable

Ciceri, P. et al. Nat. Chem. Biol.; published online March 2, 2014;
Contact: Stefan Knapp, University of Oxford, Oxford, U.K.
Contact: Daniel K. Treiber,
DiscoveRx Corp., San Diego, Calif.