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:	r295tr
	Name:	CHEMBL3680804
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C27H28N6O2S2/c1-16-23(37-26(30-16)18-9-11-28-12-10-18)25(35)29-15-17-5-4-6-19(13-17)24(34)32-27-31-21-8-7-20(33(2)3)14-22(21)36-27/h4-6,9-13,20H,7-8,14-15H2,1-3H3,(H,29,35)(H,31,32,34)/t20-/m0/s1

Properties

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

Value	Source or prediction
9.6	experimental value
9.17935999999999	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
8.38427745664738	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)