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:	r93tr
	Name:	CHEMBL3689348
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H22N4O2S/c1-26(24,25)18-5-2-14(3-6-18)12-23-9-8-17(13-23)21-16-4-7-19-15(10-16)11-20-22-19/h2-7,10-11,17,21H,8-9,12-13H2,1H3,(H,20,22)

Properties

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

Value	Source or prediction
6.59	experimental value
6.58310000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.56830188679245	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)