Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.

Compound

	ID:	r61tr
	Name:	CHEMBL604249
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H29N3O3/c1-18-14-22(10-13-24(18)32-4)25(30)27-16-20-6-5-7-21(15-20)26(31)28-23-11-8-19(9-12-23)17-29(2)3/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)

Properties

pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]

Value	Source or prediction
6.18	experimental value
6.43445999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.94644578313253	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)