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:	r16tr
	Name:	CHEMBL3689490
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H23N3S/c1-25-19-7-5-16(6-8-19)14-24-12-10-18(15-24)23-21-4-2-3-17-13-22-11-9-20(17)21/h2-9,11,13,18,23H,10,12,14-15H2,1H3/t18-/m1/s1

Properties

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

Value	Source or prediction
5.35	experimental value
5.77057999999996	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.43396907216495	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)