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:	r271tr
	Name:	CHEMBL3700928
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H31ClN4O3S/c1-4-12-29-20-9-10-22-24(15-20)36-27(31-22)32-26(34)18-7-5-6-17(13-18)16(2)30-25(33)19-8-11-23(35-3)21(28)14-19/h5-8,11,13-14,16,20,29H,4,9-10,12,15H2,1-3H3,(H,30,33)(H,31,32,34)/t16-,20+/m1/s1

Properties

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

Value	Source or prediction
9.3	experimental value
8.92214000000006	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.23259887005651	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)