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:	r256tr
	Name:	CHEMBL3680774
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H26N6O2S2/c1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17/h3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33)/t19-/m0/s1

Properties

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

Value	Source or prediction
9.06	experimental value
9.08731999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.14179640718564	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)