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:	r60tr
	Name:	CHEMBL3689408
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H21IN4O/c20-17-5-3-13(8-19(17)25)11-24-7-1-2-16(12-24)22-15-4-6-18-14(9-15)10-21-23-18/h3-6,8-10,16,22,25H,1-2,7,11-12H2,(H,21,23)

Properties

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

Value	Source or prediction
6.18	experimental value
6.18241999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.18679775280898	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)