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:	r208tr
	Name:	CHEMBL3700983
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C30H33ClN4O4S/c1-38-26-10-7-21(17-23(26)31)29(37)35-11-3-6-25(35)19-4-2-5-20(16-19)28(36)33-30-32-24-9-8-22(18-27(24)40-30)34-12-14-39-15-13-34/h2,4-5,7,10,16-17,22,25H,3,6,8-9,11-15,18H2,1H3,(H,32,33,36)/t22-,25+/m0/s1

Properties

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

Value	Source or prediction
8.1	experimental value
8.17223999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.28150753768843	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)