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:	r270tr
	Name:	CHEMBL3680779
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H27N7O3S/c29-15-18-6-7-35-17-23(31-25(35)13-18)27(37)30-16-19-2-1-3-20(12-19)26(36)33-28-32-22-5-4-21(14-24(22)39-28)34-8-10-38-11-9-34/h1-3,6-7,12-13,17,21H,4-5,8-11,14,16H2,(H,30,37)(H,32,33,36)/t21-/m0/s1

Properties

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

Value	Source or prediction
9.28	experimental value
9.30544000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.34523076923078	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)