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:3gb
Name:(2E)-2-[(2,4-dichlorophenyl)methylidene]-1-(4-methoxyphenyl)-4-methylpentan-1-one
Description:
Labels:Set1
CAS:
InChi Code:InChI=1S/C20H20Cl2O2/c1-13(2)10-16(11-15-4-7-17(21)12-19(15)22)20(23)14-5-8-18(24-3)9-6-14/h4-9,11-13H,10H2,1-3H3/b16-11+

Properties

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

ValueSource or prediction
4.8356

experimental value

5.0201

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

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

ValueSource or prediction
4.0953

experimental value

4.1482

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

3.9025

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