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:	r244tr
	Name:	CHEMBL3680694
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H24N6O2S/c1-30-11-9-21-22(15-30)34-25(28-21)29-24(33)19-4-2-3-17(13-19)14-27-23(32)18-5-7-20(8-6-18)31-12-10-26-16-31/h2-8,10,12-13,16H,9,11,14-15H2,1H3,(H,27,32)(H,28,29,33)

Properties

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

Value	Source or prediction
8.72	experimental value
8.90637333333329	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.23484346224678	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)