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:	r291tr
	Name:	CHEMBL3680707
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H24N6O2S/c26-20-7-8-21-22(11-20)34-25(30-21)31-24(33)17-5-1-3-15(9-17)12-27-23(32)18-6-2-4-16(10-18)19-13-28-29-14-19/h1-6,9-10,13-14,20H,7-8,11-12,26H2,(H,27,32)(H,28,29)(H,30,31,33)/t20-/m1/s1

Properties

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

Value	Source or prediction
9.58	experimental value
9.21937999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.50672619047619	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)