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:	h99tr
	Name:	CHEMBL3287269
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H24N4O3S2/c1-10(2)11-9-12(11)15-14(21-18(27-15)17-20-7-8-26-17)16(24)19-6-4-3-5-13(23)22-25/h7-8,10-12,25H,3-6,9H2,1-2H3,(H,19,24)(H,22,23)

Properties

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

Value	Source or prediction
6.73	experimental value
6.80246666666667	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.92238938053097	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)