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:	7aa
	Name:	(2E)-2-[(diethylamino)methyl]-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
	Description:
	Labels:	Set1
	CAS:
	InChi Code:	InChI=1S/C21H24N2O4/c1-4-22(5-2)15-18(14-16-6-10-19(11-7-16)23(25)26)21(24)17-8-12-20(27-3)13-9-17/h6-14H,4-5,15H2,1-3H3/b18-14+

Properties

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

Value	Source or prediction
5.9208	experimental value
5.9472	Eq1: Activity against NB4 with Set 1 (Training set)

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

Value	Source or prediction
4.6576	experimental value
4.6957	Eq2: Activity against A549 with Set 1 (Training set)

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

Value	Source or prediction
5.3665	experimental value
5.3123	Eq3: Activity against MCF-7 with Set 1 (Training set)