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:	r222tr
	Name:	CHEMBL3704383
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C32H34N6O3S/c39-30(36-32-35-27-10-9-26(18-29(27)42-32)37-12-14-41-15-13-37)23-6-2-5-22(17-23)28-8-3-11-38(28)31(40)24-7-1-4-21(16-24)25-19-33-34-20-25/h1-2,4-7,16-17,19-20,26,28H,3,8-15,18H2,(H,33,34)(H,35,36,39)/t26-,28+/m0/s1

Properties

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

Value	Source or prediction
8.31	experimental value
8.26651999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.19497354497355	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)