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:	r76tr
	Name:	CHEMBL3689397
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C19H23N5O2S/c20-27(25,26)18-5-1-3-14(9-18)12-24-8-2-4-17(13-24)22-16-6-7-19-15(10-16)11-21-23-19/h1,3,5-7,9-11,17,22H,2,4,8,12-13H2,(H,21,23)(H2,20,25,26)

Properties

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

Value	Source or prediction
6.36	experimental value
6.273515	RF-ROCK2: QSAR model for ROCK2 inhibition (Training set)
6.1041272189349	RF-ROCK2: QSAR model for ROCK2 inhibition (Out of bag)