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:	h159tr
	Name:	CHEMBL3977346
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H16N4O3S2/c23-15(22-25)12-3-1-10(2-4-12)9-20-16(24)13-14(11-5-6-11)27-18(21-13)17-19-7-8-26-17/h1-4,7-8,11,25H,5-6,9H2,(H,20,24)(H,22,23)

Properties

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

Value	Source or prediction
7.7	experimental value
7.29320000000001	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.54867924528301	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)