10967/178 - QDB Compounds

QsarDB Repository

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:5dm
Name:(1R)-1-(2,4-dinitrophenyl)-3-(4-methoxyphenyl)-2-methylidene-3-oxopropyl benzoate
Description:
Labels:Set2
CAS:
InChi Code:InChI=1S/C24H18N2O8/c1-15(22(27)16-8-11-19(33-2)12-9-16)23(34-24(28)17-6-4-3-5-7-17)20-13-10-18(25(29)30)14-21(20)26(31)32/h3-14,23H,1H2,2H3/t23-/m0/s1

Properties

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

ValueSource or prediction
5

experimental value

4.9114

Eq4: Activity against NB4 with Set 2 (Training set)

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

ValueSource or prediction
4.8861

experimental value

4.7193

Eq5: Activity against A549 with Set 2 (Training set)

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

ValueSource or prediction
4

experimental value

4.1146

Eq6: Activity against MCF-7 with Set 2 (Training set)