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:	r69tr
	Name:	CHEMBL3689459
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H27N5O2S/c1-25(29(2,27)28)20-7-3-5-16(11-20)14-26-10-4-6-19(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5,7-9,11-13,19,23H,4,6,10,14-15H2,1-2H3,(H,22,24)

Properties

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

Value	Source or prediction
6.24	experimental value
6.06983999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.81246231155779	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)