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:	r78tr
	Name:	CHEMBL3689473
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H25N3S/c1-26-20-9-7-17(8-10-20)15-25-13-3-5-19(16-25)24-22-6-2-4-18-14-23-12-11-21(18)22/h2,4,6-12,14,19,24H,3,5,13,15-16H2,1H3

Properties

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

Value	Source or prediction
6.43	experimental value
6.18255199999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.78560416666666	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)