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:	r184tr
	Name:	CHEMBL3700948
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H26N6O2S2/c1-32-13-9-20-23(15-32)37-27(30-20)31-24(34)19-5-2-4-18(14-19)22-6-3-12-33(22)26(35)21-16-36-25(29-21)17-7-10-28-11-8-17/h2,4-5,7-8,10-11,14,16,22H,3,6,9,12-13,15H2,1H3,(H,30,31,34)/t22-/m1/s1

Properties

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

Value	Source or prediction
7.8	experimental value
7.91972000000002	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.12182795698927	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)