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: | 5di | |
|---|---|---|
| Name: | (1S)-3-(4-methoxyphenyl)-2-methylidene-3-oxo-1-(pentafluorophenyl)propyl benzoate | |
| Description: | ||
| Labels: | Set2 | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H15F5O4/c1-12(22(30)13-8-10-15(32-2)11-9-13)23(33-24(31)14-6-4-3-5-7-14)16-17(25)19(27)21(29)20(28)18(16)26/h3-11,23H,1H2,2H3/t23-/m0/s1 |
Properties
NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.8894 |
experimental value |
| 4.9267 |
Eq4: Activity against NB4 with Set 2 (Training set) |
A549_pIC50: pIC50 data against the A549 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.4935 |
experimental value |
| 4.6526 |
Eq5: Activity against A549 with Set 2 (Training set) |
MCF7_pIC50: pIC50 data against the MCF7 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.3439 |
experimental value |
| 4.1991 |
Eq6: Activity against MCF-7 with Set 2 (Training set) |