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:	r306tr
	Name:	CHEMBL3680755
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H23N5O2S2/c1-30-12-9-19-22(15-30)34-25(28-19)29-23(31)18-4-2-3-16(13-18)14-27-24(32)21-6-5-20(33-21)17-7-10-26-11-8-17/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,27,32)(H,28,29,31)

Properties

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

Value	Source or prediction
9.74	experimental value
9.30059999999992	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.55881720430106	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)