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:	r195tr
	Name:	CHEMBL3700909
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C23H21N5O3S/c24-12-14-4-7-17(8-5-14)26-21(29)13-31-18-3-1-2-15(10-18)22(30)28-23-27-19-9-6-16(25)11-20(19)32-23/h1-5,7-8,10,16H,6,9,11,13,25H2,(H,26,29)(H,27,28,30)/t16-/m0/s1

Properties

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

Value	Source or prediction
7.96	experimental value
8.04546000000001	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.22540372670807	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)