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:	r231tr
	Name:	CHEMBL3700974
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C30H32N6O2S/c1-34(2)24-12-13-25-27(18-24)39-30(32-25)33-28(37)22-6-3-5-21(17-22)26-7-4-15-36(26)29(38)20-8-10-23(11-9-20)35-16-14-31-19-35/h3,5-6,8-11,14,16-17,19,24,26H,4,7,12-13,15,18H2,1-2H3,(H,32,33,37)/t24-,26+/m0/s1

Properties

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

Value	Source or prediction
8.44	experimental value
8.63604	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.95319371727748	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)