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:	h66tr
	Name:	CHEMBL1836042
	Description:
	Labels:	Training, set
	CAS:
	InChi Code:	InChI=1S/C24H41N3O6S2/c1-4-6-10-17-23(31)26-18(14-35)24(32)27-22(15(3)5-2)19(28)13-21(30)33-16(9-7-8-11-34)12-20(29)25-17/h7,9,15-19,22,28,34-35H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1

Properties

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

Value	Source or prediction
6.21	experimental value
6.23476666666668	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Training set)
6.27090163934426	RF-HDAC6: QSAR model for HDAC6 enzyme inhibition (Out of bag)