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: | 3en | |
|---|---|---|
| Name: | (3E)-3-[(4-chlorophenyl)methylidene]-4-(4-methoxyphenyl)-4-oxobutyl acetate | |
| Description: | ||
| Labels: | Set1 | |
| CAS: | ||
| InChi Code: | InChI=1S/C20H19ClO4/c1-14(22)25-12-11-17(13-15-3-7-18(21)8-4-15)20(23)16-5-9-19(24-2)10-6-16/h3-10,13H,11-12H2,1-2H3/b17-13+ |
Properties
NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.4401 |
experimental value |
| 4.3495 |
Eq1: Activity against NB4 with Set 1 (Training set) |
A549_pIC50: pIC50 data against the A549 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.0655 |
experimental value |
| 4.1764 |
Eq2: Activity against A549 with Set 1 (Training set) |
MCF7_pIC50: pIC50 data against the MCF7 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4 |
experimental value |
| 4.0585 |
Eq3: Activity against MCF-7 with Set 1 (Training set) |