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:	r57tr
	Name:	CHEMBL3689390
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H24N4O2S/c1-27(25,26)19-6-2-4-15(10-19)13-24-9-3-5-18(14-24)22-17-7-8-20-16(11-17)12-21-23-20/h2,4,6-8,10-12,18,22H,3,5,9,13-14H2,1H3,(H,21,23)

Properties

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

Value	Source or prediction
6.14	experimental value
6.13819499999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.1348132183908	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)