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:	h19tr
	Name:	CHEMBL3287260
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H17ClN4O3S2/c19-12-6-2-1-5-11(12)15-14(22-18(28-15)17-21-9-10-27-17)16(25)20-8-4-3-7-13(24)23-26/h1-2,5-6,9-10,26H,3-4,7-8H2,(H,20,25)(H,23,24)

Properties

pIC50expHDAC6: HDAC6 enzyme inhibition [-log(uM)]

Value	Source or prediction
5.29	experimental value
5.65439999999997	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.27486486486486	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)