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:	r282tr
	Name:	CHEMBL3680790
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H30N8O3S/c1-18-32-33-34-36(18)22-7-5-20(6-8-22)26(37)29-17-19-3-2-4-21(15-19)27(38)31-28-30-24-10-9-23(16-25(24)40-28)35-11-13-39-14-12-35/h2-8,15,23H,9-14,16-17H2,1H3,(H,29,37)(H,30,31,38)/t23-/m0/s1

Properties

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

Value	Source or prediction
9.46	experimental value
9.21132000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.8021164021164	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)