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:	r285tr
	Name:	CHEMBL3680753
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C26H26N6O2S2/c1-32(2)19-8-9-20-22(12-19)36-26(30-20)31-23(33)17-6-3-5-16(11-17)13-28-24(34)21-15-35-25(29-21)18-7-4-10-27-14-18/h3-7,10-11,14-15,19H,8-9,12-13H2,1-2H3,(H,28,34)(H,30,31,33)/t19-/m0/s1

Properties

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

Value	Source or prediction
9.49	experimental value
9.27779999999992	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.88715909090907	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)