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:	r120tr
	Name:	CHEMBL3689461
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H27N5O2S/c1-2-29(27,28)25-19-6-3-5-16(11-19)14-26-10-4-7-20(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5-6,8-9,11-13,20,23,25H,2,4,7,10,14-15H2,1H3,(H,22,24)/t20-/m1/s1

Properties

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

Value	Source or prediction
6.96	experimental value
6.78522000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.53370731707317	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)