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:	r253tr
	Name:	CHEMBL3680729
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H24N6O2S2/c1-15-21(29-24(34-15)17-6-9-26-10-7-17)23(33)27-13-16-4-3-5-18(12-16)22(32)30-25-28-19-8-11-31(2)14-20(19)35-25/h3-7,9-10,12H,8,11,13-14H2,1-2H3,(H,27,33)(H,28,30,32)

Properties

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

Value	Source or prediction
8.92	experimental value
8.73994666666668	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.42261510128913	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)