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:	r205tr
	Name:	CHEMBL3704374
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C32H34N6O3S/c39-30(35-32-34-27-11-10-26(20-29(27)42-32)36-15-17-41-18-16-36)24-4-1-3-23(19-24)28-5-2-13-38(28)31(40)22-6-8-25(9-7-22)37-14-12-33-21-37/h1,3-4,6-9,12,14,19,21,26,28H,2,5,10-11,13,15-18,20H2,(H,34,35,39)/t26-,28+/m0/s1

Properties

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

Value	Source or prediction
8.08	experimental value
8.14435999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.24673575129534	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)