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:	r292tr
	Name:	CHEMBL3680728
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H25N5O2S/c1-32-14-11-23-24(17-32)35-27(30-23)31-26(34)22-4-2-3-18(15-22)16-29-25(33)21-7-5-19(6-8-21)20-9-12-28-13-10-20/h2-10,12-13,15H,11,14,16-17H2,1H3,(H,29,33)(H,30,31,34)

Properties

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

Value	Source or prediction
9.59	experimental value
8.87747333333337	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.54250957854405	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)