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:	r82tr
	Name:	CHEMBL589102
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H26F3N3O3/c1-32(2)16-17-7-10-21(11-8-17)31-25(34)19-6-4-5-18(13-19)15-30-24(33)20-9-12-23(35-3)22(14-20)26(27,28)29/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)

Properties

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

Value	Source or prediction
6.46	experimental value
6.48652000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.528	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)