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:	r277tr
	Name:	CHEMBL3700930
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H34N4O3S/c1-5-13-29-22-10-11-23-25(16-22)36-28(31-23)32-27(34)20-8-6-7-19(15-20)18(3)30-26(33)21-9-12-24(35-4)17(2)14-21/h6-9,12,14-15,18,22,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t18-,22+/m1/s1

Properties

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

Value	Source or prediction
9.4	experimental value
9.16434000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.76308108108106	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)