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:	r279tr
	Name:	CHEMBL3680789
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C29H30N6O3S/c36-27(21-4-6-23(7-5-21)35-11-10-30-19-35)31-18-20-2-1-3-22(16-20)28(37)33-29-32-25-9-8-24(17-26(25)39-29)34-12-14-38-15-13-34/h1-7,10-11,16,19,24H,8-9,12-15,17-18H2,(H,31,36)(H,32,33,37)/t24-/m0/s1

Properties

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

Value	Source or prediction
9.42	experimental value
9.39540000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.34848837209302	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)