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:	r174tr
	Name:	CHEMBL3680723
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H26N4O3/c1-32-12-11-20-9-10-25(14-24(20)17-32)31-28(34)23-4-2-3-19(13-23)15-30-27(33)22-7-5-21(6-8-22)26-16-29-18-35-26/h2-10,13-14,16,18H,11-12,15,17H2,1H3,(H,30,33)(H,31,34)

Properties

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

Value	Source or prediction
7.58	experimental value
7.57564666666664	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.56741811175337	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)