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:4aa
Name:(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-3-phenylpropyl acetate
Description:
Labels:Set1
CAS:
InChi Code:InChI=1S/C18H15FO3/c1-13(20)22-12-16(11-15-9-5-6-10-17(15)19)18(21)14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11-

Properties

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

ValueSource or prediction
5.0809

experimental value

4.7711

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

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

ValueSource or prediction
4.6925

experimental value

4.8027

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

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

ValueSource or prediction
4.4001

experimental value

4.2329

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