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:	r264tr
	Name:	CHEMBL3700937
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H28N6O3S/c1-31-13-11-20-22(15-31)36-25(29-20)30-24(34)18-5-2-4-17(14-18)21-6-3-12-32(21)26(35)28-19-9-7-16(8-10-19)23(27)33/h2,4-5,7-10,14,21H,3,6,11-13,15H2,1H3,(H2,27,33)(H,28,35)(H,29,30,34)/t21-/m1/s1

Properties

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

Value	Source or prediction
9.15	experimental value
8.91910000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.5121546961326	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)