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:	r294tr
	Name:	CHEMBL3680735
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H26N4O2S/c1-32-14-11-20-5-6-24(16-23(20)18-32)31-27(33)22-4-2-3-19(15-22)17-30-28(34)26-8-7-25(35-26)21-9-12-29-13-10-21/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,30,34)(H,31,33)

Properties

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

Value	Source or prediction
9.6	experimental value
9.33831999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.83035294117646	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)