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:	r51tr
	Name:	CHEMBL3689483
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H25N3/c1-2-20-14-24-12-10-22(20)23(3-1)25-21-11-13-26(16-21)15-17-4-6-18(7-5-17)19-8-9-19/h1-7,10,12,14,19,21,25H,8-9,11,13,15-16H2/t21-/m0/s1

Properties

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

Value	Source or prediction
5.95	experimental value
6.25205999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.78441988950276	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)