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:3fn
Name:(2R,4E)-4-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-5-oxopentan-2-yl acetate
Description:
Labels:Set1
CAS:
InChi Code:InChI=1S/C21H21ClO4/c1-14(26-15(2)23)12-18(13-16-4-8-19(22)9-5-16)21(24)17-6-10-20(25-3)11-7-17/h4-11,13-14H,12H2,1-3H3/b18-13+/t14-/m1/s1

Properties

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

ValueSource or prediction
4.2076

experimental value

3.9362

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

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

ValueSource or prediction
4.1355

experimental value

4.3391

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

4.1855

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