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:	r217tr
	Name:	CHEMBL3704378
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C33H34N4O4S/c38-27-10-8-21-17-25(7-6-22(21)19-27)32(40)37-12-2-5-29(37)23-3-1-4-24(18-23)31(39)35-33-34-28-11-9-26(20-30(28)42-33)36-13-15-41-16-14-36/h1,3-4,6-8,10,17-19,26,29,38H,2,5,9,11-16,20H2,(H,34,35,39)/t26-,29+/m0/s1

Properties

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

Value	Source or prediction
8.2	experimental value
8.23561999999994	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.30859756097559	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)