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:	r259tr
	Name:	CHEMBL3700920
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H22N6O3S/c1-29-8-7-19-20(12-29)33-23(26-19)27-22(31)14-3-2-4-17(10-14)32-13-21(30)25-16-5-6-18-15(9-16)11-24-28-18/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,28)(H,25,30)(H,26,27,31)

Properties

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

Value	Source or prediction
9.1	experimental value
9.02391999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.88866666666665	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)