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:	r48tr
	Name:	CHEMBL602437
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H23ClF3N3O3/c1-32(2)15-16-6-9-20(10-7-16)31-24(34)18-5-3-4-17(12-18)14-30-23(33)19-8-11-22(21(26)13-19)35-25(27,28)29/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)

Properties

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

Value	Source or prediction
5.89	experimental value
6.34167999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.06625	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)