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:	r85tr
	Name:	CHEMBL3689455
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H26N4O3/c26-21(27)14-28-19-5-1-3-15(9-19)12-25-8-2-4-18(13-25)23-17-6-7-20-16(10-17)11-22-24-20/h1,3,5-7,9-11,18,21,23,26-27H,2,4,8,12-14H2,(H,22,24)/t18-/m0/s1

Properties

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

Value	Source or prediction
6.49	experimental value
6.24634333333328	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
5.82061355311354	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)