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:	r64tr
	Name:	CHEMBL3689499
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H24N4O2S/c1-28(26,27)24-18-6-2-4-16(12-18)14-25-11-9-19(15-25)23-21-7-3-5-17-13-22-10-8-20(17)21/h2-8,10,12-13,19,23-24H,9,11,14-15H2,1H3/t19-/m0/s1

Properties

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

Value	Source or prediction
6.22	experimental value
6.16524666666662	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.05990253411306	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)