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:	r274tr
	Name:	CHEMBL3680751
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H28N8O2S/c1-16-30-31-32-34(16)20-9-7-18(8-10-20)24(35)27-15-17-5-4-6-19(13-17)25(36)29-26-28-22-12-11-21(33(2)3)14-23(22)37-26/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,27,35)(H,28,29,36)/t21-/m0/s1

Properties

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

Value	Source or prediction
9.37	experimental value
9.35897999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.33921787709496	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)