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:	r223tr
	Name:	CHEMBL3680710
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H27N5O2S/c1-32-12-11-19-9-10-24(14-23(19)16-32)29-27(34)22-4-2-3-18(13-22)15-28-26(33)21-7-5-20(6-8-21)25-17-35-31-30-25/h2-10,13-14,25H,11-12,15-17H2,1H3,(H,28,33)(H,29,34)

Properties

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

Value	Source or prediction
8.34	experimental value
8.41280000000003	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.56469135802469	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)