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:	h76tr
	Name:	CHEMBL3915628
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C18H17N5O5S2/c24-13(22-26)6-1-2-7-19-16(25)14-15(11-4-3-5-12(10-11)23(27)28)30-18(21-14)17-20-8-9-29-17/h3-5,8-10,26H,1-2,6-7H2,(H,19,25)(H,22,24)

Properties

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

Value	Source or prediction
6.33	experimental value
6.18049999999998	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
5.8578947368421	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)