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:	r132tr
	Name:	CHEMBL3639795
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H25N5O2S/c1-32-12-10-23-24(17-32)35-27(30-23)31-26(34)20-7-2-5-18(13-20)15-29-25(33)21-8-3-6-19(14-21)22-9-4-11-28-16-22/h2-9,11,13-14,16H,10,12,15,17H2,1H3,(H,29,33)(H,30,31,34)

Properties

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

Value	Source or prediction
7.14	experimental value
7.40663999999997	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.99461538461537	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)