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: | 3fi | |
|---|---|---|
| Name: | (2R,4E)-5-(4-methoxyphenyl)-5-oxo-4-[(pentafluorophenyl)methylidene]pentan-2-yl acetate | |
| Description: | ||
| Labels: | Set1 | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H17F5O4/c1-10(30-11(2)27)8-13(21(28)12-4-6-14(29-3)7-5-12)9-15-16(22)18(24)20(26)19(25)17(15)23/h4-7,9-10H,8H2,1-3H3/b13-9+/t10-/m1/s1 |
Properties
NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.3098 |
experimental value |
| 4.2763 |
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 |
|---|---|
| 4.0376 |
experimental value |
| 4.3213 |
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 |
| 3.9241 |
Eq3: Activity against MCF-7 with Set 1 (Training set) |