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:	r300tr
	Name:	CHEMBL3680768
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H26N6O2S2/c1-31(2)18-6-7-19-22(11-18)35-25(29-19)30-23(32)16-5-3-4-15(10-16)12-26-24(33)21-9-8-20(34-21)17-13-27-28-14-17/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3,(H,26,33)(H,27,28)(H,29,30,32)/t18-/m0/s1

Properties

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

Value	Source or prediction
9.66	experimental value
9.21197999999995	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.41549999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)