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:	r229tr
	Name:	CHEMBL3700963
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C32H33N5O2S/c1-36(2)26-12-13-27-29(20-26)40-32(34-27)35-30(38)25-6-3-5-24(19-25)28-7-4-18-37(28)31(39)23-10-8-21(9-11-23)22-14-16-33-17-15-22/h3,5-6,8-11,14-17,19,26,28H,4,7,12-13,18,20H2,1-2H3,(H,34,35,38)/t26-,28+/m0/s1

Properties

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

Value	Source or prediction
8.42	experimental value
8.31236000000003	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.1396875	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)