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:	r133tr
	Name:	CHEMBL3680803
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H25N5O2S/c1-32-11-9-19-7-8-23(13-22(19)16-32)30-25(33)20-5-2-4-18(12-20)14-29-26(34)27-31-24(17-35-27)21-6-3-10-28-15-21/h2-8,10,12-13,15,17H,9,11,14,16H2,1H3,(H,29,34)(H,30,33)

Properties

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

Value	Source or prediction
7.14	experimental value
7.41158333333329	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.81223597359737	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)