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:	r283tr
	Name:	CHEMBL3680786
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H29N7O3S/c36-26(32-28-31-22-5-4-21(15-25(22)39-28)35-10-12-38-13-11-35)20-3-1-2-18(14-20)17-30-27(37)24-16-23(33-34-24)19-6-8-29-9-7-19/h1-3,6-9,14,16,21H,4-5,10-13,15,17H2,(H,30,37)(H,33,34)(H,31,32,36)/t21-/m0/s1

Properties

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

Value	Source or prediction
9.47	experimental value
9.45763999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.43299401197606	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)