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:	r255tr
	Name:	CHEMBL3680785
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C28H28N6O3S2/c35-25(33-28-32-22-5-4-21(15-24(22)39-28)34-10-12-37-13-11-34)20-3-1-2-18(14-20)16-30-26(36)23-17-38-27(31-23)19-6-8-29-9-7-19/h1-3,6-9,14,17,21H,4-5,10-13,15-16H2,(H,30,36)(H,32,33,35)/t21-/m0/s1

Properties

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

Value	Source or prediction
9.03	experimental value
8.95932000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.8648598130841	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)