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:	r43tr
	Name:	CHEMBL3689478
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C21H21Cl2N3/c22-19-7-6-15(11-20(19)23)13-26-10-2-4-17(14-26)25-21-5-1-3-16-12-24-9-8-18(16)21/h1,3,5-9,11-12,17,25H,2,4,10,13-14H2

Properties

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

Value	Source or prediction
5.78	experimental value
5.92628000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.17749999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)