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:	r190tr
	Name:	CHEMBL3680732
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H21N7O2S/c1-30-7-6-18-20(14-30)34-24(28-18)29-22(32)17-4-2-3-16(9-17)12-26-23(33)19-13-31-8-5-15(11-25)10-21(31)27-19/h2-5,8-10,13H,6-7,12,14H2,1H3,(H,26,33)(H,28,29,32)

Properties

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

Value	Source or prediction
7.92	experimental value
8.05870000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.31180790960451	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)