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:	r225tr
	Name:	CHEMBL3704382
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H33N7O3S/c39-29(34-31-33-24-7-6-23(18-28(24)42-31)37-13-15-41-16-14-37)22-4-1-3-21(17-22)27-5-2-12-38(27)30(40)26-19-25(35-36-26)20-8-10-32-11-9-20/h1,3-4,8-11,17,19,23,27H,2,5-7,12-16,18H2,(H,35,36)(H,33,34,39)/t23-,27+/m0/s1

Properties

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

Value	Source or prediction
8.38	experimental value
8.40668000000004	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.45249999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)