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:	r192tr
	Name:	CHEMBL3700953
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H27N5O3S/c1-32-13-11-22-25(16-32)37-28(30-22)31-26(34)21-5-2-4-20(14-21)23-6-3-12-33(23)27(35)19-9-7-18(8-10-19)24-15-29-17-36-24/h2,4-5,7-10,14-15,17,23H,3,6,11-13,16H2,1H3,(H,30,31,34)/t23-/m1/s1

Properties

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

Value	Source or prediction
7.95	experimental value
8.09263999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.32735449735451	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)