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:	r27tr
	Name:	CHEMBL3689351
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H31N5O/c1-27(2)11-3-13-29-22-7-4-18(5-8-22)16-28-12-10-21(17-28)25-20-6-9-23-19(14-20)15-24-26-23/h4-9,14-15,21,25H,3,10-13,16-17H2,1-2H3,(H,24,26)

Properties

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

Value	Source or prediction
5.46	experimental value
5.86378000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.55722826086956	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)