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:	r127tr
	Name:	CHEMBL3689495
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H21N3/c1-2-17-6-8-18(9-7-17)15-25-13-11-20(16-25)24-22-5-3-4-19-14-23-12-10-21(19)22/h1,3-10,12,14,20,24H,11,13,15-16H2/t20-/m1/s1

Properties

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

Value	Source or prediction
7.06	experimental value
6.64797999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.99809278350516	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)