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:	r207tr
	Name:	CHEMBL3680699
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H22N6O2S2/c1-30-9-7-18-20(13-30)34-24(28-18)29-21(31)16-5-2-4-15(10-16)11-26-22(32)19-14-33-23(27-19)17-6-3-8-25-12-17/h2-6,8,10,12,14H,7,9,11,13H2,1H3,(H,26,32)(H,28,29,31)

Properties

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

Value	Source or prediction
8.1	experimental value
8.15816666666662	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.26247672253259	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)