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:	r298tr
	Name:	CHEMBL3680752
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H29N5O2S/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36)/t24-/m0/s1

Properties

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

Value	Source or prediction
9.66	experimental value
9.53443999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.32606382978724	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)