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:	r183tr
	Name:	CHEMBL3704379
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C34H35N5O3S/c40-32(37-34-36-29-11-10-28(22-31(29)43-34)38-17-19-42-20-18-38)27-4-1-3-26(21-27)30-5-2-16-39(30)33(41)25-8-6-23(7-9-25)24-12-14-35-15-13-24/h1,3-4,6-9,12-15,21,28,30H,2,5,10-11,16-20,22H2,(H,36,37,40)/t28-,30+/m0/s1

Properties

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

Value	Source or prediction
7.77	experimental value
7.94003999999998	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.28216867469878	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)