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:	r261tr
	Name:	CHEMBL3700969
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H31N7O2S/c1-35(2)21-8-9-22-26(16-21)39-29(31-22)32-27(37)20-6-3-5-19(15-20)25-7-4-14-36(25)28(38)24-17-23(33-34-24)18-10-12-30-13-11-18/h3,5-6,10-13,15,17,21,25H,4,7-9,14,16H2,1-2H3,(H,33,34)(H,31,32,37)/t21-,25+/m0/s1

Properties

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

Value	Source or prediction
9.1	experimental value
9.02453999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.90944444444446	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)