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:	3go
	Name:	(2E)-1-(4-methoxyphenyl)-4-methyl-2-{[4-(trifluoromethyl)phenyl]methylidene}pentan-1-one
	Description:
	Labels:	Set1
	CAS:
	InChi Code:	InChI=1S/C21H21F3O2/c1-14(2)12-17(20(25)16-6-10-19(26-3)11-7-16)13-15-4-8-18(9-5-15)21(22,23)24/h4-11,13-14H,12H2,1-3H3/b17-13+

Properties

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

Value	Source or prediction
4.8996	experimental value
4.8366	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	experimental value
3.8075	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
4	experimental value
4.0338	Eq3: Activity against MCF-7 with Set 1 (Training set)