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:	r210tr
	Name:	CHEMBL3700954
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H27N7O3S/c1-32-11-9-19-22(15-32)38-27(30-19)31-25(36)17-5-2-4-16(12-17)21-6-3-10-34(21)26(37)20-14-33-13-18(24(28)35)7-8-23(33)29-20/h2,4-5,7-8,12-14,21H,3,6,9-11,15H2,1H3,(H2,28,35)(H,30,31,36)/t21-/m1/s1

Properties

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

Value	Source or prediction
8.13	experimental value
8.01250000000004	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.82559585492228	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)