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:	r58tr
	Name:	CHEMBL3689480
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C20H19Cl2N3/c21-18-5-4-14(10-19(18)22)12-25-9-7-16(13-25)24-20-3-1-2-15-11-23-8-6-17(15)20/h1-6,8,10-11,16,24H,7,9,12-13H2

Properties

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

Value	Source or prediction
6.14	experimental value
6.16731999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.21077720207253	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)