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)]
| Value | Source 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)]
| Value | Source 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)]
| Value | Source or prediction |
|---|---|
| 4 |
experimental value |
| 4.1855 |
Eq3: Activity against MCF-7 with Set 1 (Training set) |