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:	r243tr
	Name:	CHEMBL3700972
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H32N4O3S/c1-34(2)24-11-13-26-28(18-24)39-31(32-26)33-29(37)22-6-3-5-21(16-22)27-7-4-14-35(27)30(38)23-9-8-20-17-25(36)12-10-19(20)15-23/h3,5-6,8-10,12,15-17,24,27,36H,4,7,11,13-14,18H2,1-2H3,(H,32,33,37)/t24-,27+/m0/s1

Properties

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

Value	Source or prediction
8.7	experimental value
8.64763999999993	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.55292134831461	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)