Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.

Compound

	ID:	5de
	Name:	(3R)-4-ethyl-1-(4-methoxyphenyl)-2-methylidene-1-oxohexan-3-yl benzoate
	Description:
	Labels:	Set2
	CAS:
	InChi Code:	InChI=1S/C23H26O4/c1-5-17(6-2)22(27-23(25)19-10-8-7-9-11-19)16(3)21(24)18-12-14-20(26-4)15-13-18/h7-15,17,22H,3,5-6H2,1-2,4H3/t22-/m0/s1

Properties

NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]

Value	Source or prediction
4.8861	experimental value
4.8329	Eq4: Activity against NB4 with Set 2 (Training set)

A549_pIC50: pIC50 data against the A549 cell line [log(1/umol)]

Value	Source or prediction
4.4535	experimental value
4.5929	Eq5: Activity against A549 with Set 2 (Training set)

MCF7_pIC50: pIC50 data against the MCF7 cell line [log(1/umol)]

Value	Source or prediction
4.7471	experimental value
4.8251	Eq6: Activity against MCF-7 with Set 2 (Training set)