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:	r28tr
	Name:	CHEMBL3689497
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C22H26N4O2S/c1-29(27,28)25-19-7-2-5-17(13-19)15-26-12-4-8-20(16-26)24-22-9-3-6-18-14-23-11-10-21(18)22/h2-3,5-7,9-11,13-14,20,24-25H,4,8,12,15-16H2,1H3/t20-/m1/s1

Properties

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

Value	Source or prediction
5.51	experimental value
6.03764000000004	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.00050847457628	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)