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:	r268tr
	Name:	CHEMBL3680781
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H28N10O4S/c1-14-20(30-33-35(14)22-21(26)31-39-32-22)24(37)27-13-15-3-2-4-16(11-15)23(36)29-25-28-18-6-5-17(12-19(18)40-25)34-7-9-38-10-8-34/h2-4,11,17H,5-10,12-13H2,1H3,(H2,26,31)(H,27,37)(H,28,29,36)/t17-/m0/s1

Properties

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

Value	Source or prediction
9.24	experimental value
9.14179999999991	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.9625988700565	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)