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:	r265tr
	Name:	CHEMBL3680731
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H24N4O3S/c1-30-10-9-18-5-6-21(12-20(18)15-30)29-25(31)19-4-2-3-17(11-19)13-28-26(32)24-8-7-23(34-24)22-14-27-16-33-22/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,29,31)

Properties

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

Value	Source or prediction
9.21	experimental value
9.0942	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.89011049723757	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)