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:5_da
Name:2-[(S)-(2-fluorophenyl)(hydroxy)methyl]-1-(4-methoxyphenyl)prop-2-en-1-one
Description:
Labels:Set2
CAS:
InChi Code:InChI=1S/C17H15FO3/c1-11(17(20)14-5-3-4-6-15(14)18)16(19)12-7-9-13(21-2)10-8-12/h3-10,17,20H,1H2,2H3/t17-/m0/s1

Properties

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

ValueSource or prediction
5.1612

experimental value

5.1642

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

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

ValueSource or prediction
4.8041

experimental value

4.6812

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

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

ValueSource or prediction
4.51

experimental value

4.6094

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