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:	r75tr
	Name:	CHEMBL3639883
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H23N3O3/c26-22(27)15-28-19-5-1-3-16(11-19)13-25-10-8-18(14-25)24-21-6-2-4-17-12-23-9-7-20(17)21/h1-7,9,11-12,18,24H,8,10,13-15H2,(H,26,27)/t18-/m1/s1

Properties

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

Value	Source or prediction
6.36	experimental value
6.122	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.73368421052632	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)