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:	h25tr
	Name:	CHEMBL3287008
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C17H21N3O3S3/c1-11(2)14(17(22)23-6-4-3-5-7-24)20-15(21)12-9-26-16(19-12)13-8-25-10-18-13/h3-4,8-11,14,24H,5-7H2,1-2H3,(H,20,21)/b4-3+/t14-/m0/s1

Properties

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

Value	Source or prediction
5.43	experimental value
5.74363333333333	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.26265486725664	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)