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:	r226tr
	Name:	CHEMBL3700950
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H27N7O2S/c1-33-13-9-20-24(16-33)37-27(29-20)30-25(35)19-5-2-4-18(14-19)23-6-3-12-34(23)26(36)22-15-21(31-32-22)17-7-10-28-11-8-17/h2,4-5,7-8,10-11,14-15,23H,3,6,9,12-13,16H2,1H3,(H,31,32)(H,29,30,35)/t23-/m1/s1

Properties

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

Value	Source or prediction
8.39	experimental value
8.24755999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.03742574257427	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)