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:	r238tr
	Name:	CHEMBL3700956
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H28N6O2S/c1-33-12-10-23-25(17-33)37-28(31-23)32-26(35)20-7-3-6-19(14-20)24-9-4-11-34(24)27(36)21-8-2-5-18(13-21)22-15-29-30-16-22/h2-3,5-8,13-16,24H,4,9-12,17H2,1H3,(H,29,30)(H,31,32,35)/t24-/m1/s1

Properties

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

Value	Source or prediction
8.68	experimental value
8.45861999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.09122340425531	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)