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:	5dj
	Name:	(1R)-3-(4-methoxyphenyl)-2-methylidene-1-(2-nitrophenyl)-3-oxopropyl benzoate
	Description:
	Labels:	Set2
	CAS:
	InChi Code:	InChI=1S/C24H19NO6/c1-16(22(26)17-12-14-19(30-2)15-13-17)23(20-10-6-7-11-21(20)25(28)29)31-24(27)18-8-4-3-5-9-18/h3-15,23H,1H2,2H3/t23-/m0/s1

Properties

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

Value	Source or prediction
4.8962	experimental value
4.8295	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
4.342	experimental value
4.2025	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
4.9281	experimental value
4.6287	Eq6: Activity against MCF-7 with Set 2 (Training set)