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:	r169tr
	Name:	CHEMBL3704380
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C33H34N10O4S/c34-29-30(39-47-38-29)43-28(20-6-2-1-3-7-20)27(37-40-43)32(45)42-13-5-10-25(42)21-8-4-9-22(18-21)31(44)36-33-35-24-12-11-23(19-26(24)48-33)41-14-16-46-17-15-41/h1-4,6-9,18,23,25H,5,10-17,19H2,(H2,34,38)(H,35,36,44)/t23-,25+/m0/s1

Properties

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

Value	Source or prediction
7.52	experimental value
7.73935999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.12263736263734	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)