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:	r165tr
	Name:	CHEMBL3704397
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H29N5O4S/c1-32(12-13-35-2)21-10-11-23-24(15-21)37-27(30-23)31-26(34)19-4-3-5-22(14-19)36-17-25(33)29-20-8-6-18(16-28)7-9-20/h3-9,14,21H,10-13,15,17H2,1-2H3,(H,29,33)(H,30,31,34)

Properties

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

Value	Source or prediction
7.51	experimental value
7.64234000000006	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
7.86575268817204	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)