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:	r273tr
	Name:	CHEMBL3680756
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H21N5O3S2/c1-28-8-7-16-20(12-28)33-23(26-16)27-21(29)15-4-2-3-14(9-15)10-25-22(30)19-6-5-18(32-19)17-11-24-13-31-17/h2-6,9,11,13H,7-8,10,12H2,1H3,(H,25,30)(H,26,27,29)

Properties

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

Value	Source or prediction
9.35	experimental value
9.29943999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
9.21969072164949	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)