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:	r258tr
	Name:	CHEMBL3680741
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H27N5O3/c1-33-10-9-18-5-7-23(13-22(18)16-33)31-27(35)20-4-2-3-17(11-20)15-30-28(36)25-14-21-12-19(26(29)34)6-8-24(21)32-25/h2-8,11-14,32H,9-10,15-16H2,1H3,(H2,29,34)(H,30,36)(H,31,35)

Properties

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

Value	Source or prediction
9.07	experimental value
8.90316000000003	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.62150537634409	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)