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:	r103tr
	Name:	CHEMBL590826
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H21N5O2/c24-13-16-4-8-20(9-5-16)27-22(29)19-3-1-2-18(12-19)15-26-23(30)28-21-10-6-17(14-25)7-11-21/h1-12H,13,15,24H2,(H,27,29)(H2,26,28,30)

Properties

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

Value	Source or prediction
6.68	experimental value
6.70553999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.74548717948717	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)