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:	r151tr
	Name:	CHEMBL591058
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33)

Properties

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

Value	Source or prediction
7.35	experimental value
7.04493999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.50729281767955	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)