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:	r237tr
	Name:	CHEMBL3700907
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C25H25N5O3S/c1-30(2)19-10-11-21-22(13-19)34-25(28-21)29-24(32)17-4-3-5-20(12-17)33-15-23(31)27-18-8-6-16(14-26)7-9-18/h3-9,12,19H,10-11,13,15H2,1-2H3,(H,27,31)(H,28,29,32)/t19-/m0/s1

Properties

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

Value	Source or prediction
8.66	experimental value
8.54046666666662	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.35192439862542	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)