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:	r201tr
	Name:	CHEMBL3704370
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C31H36N4O4S/c1-20-17-23(8-11-27(20)38-2)30(37)35-12-4-7-26(35)21-5-3-6-22(18-21)29(36)33-31-32-25-10-9-24(19-28(25)40-31)34-13-15-39-16-14-34/h3,5-6,8,11,17-18,24,26H,4,7,9-10,12-16,19H2,1-2H3,(H,32,33,36)/t24-,26+/m0/s1

Properties

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

Value	Source or prediction
8.01	experimental value
8.12242000000005	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.30898936170212	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)