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:3el
Name:(3E)-3-[(2-chlorophenyl)methylidene]-4-(4-methoxyphenyl)-4-oxobutyl acetate
Description:
Labels:Set1
CAS:
InChi Code:InChI=1S/C20H19ClO4/c1-14(22)25-12-11-17(13-16-5-3-4-6-19(16)21)20(23)15-7-9-18(24-2)10-8-15/h3-10,13H,11-12H2,1-2H3/b17-13+

Properties

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

ValueSource or prediction
4.2874

experimental value

4.3337

Eq1: Activity against NB4 with Set 1 (Training set)

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

ValueSource or prediction
4

experimental value

4.0334

Eq2: Activity against A549 with Set 1 (Training set)

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

ValueSource or prediction
4

experimental value

4.0857

Eq3: Activity against MCF-7 with Set 1 (Training set)