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: | 3fb | |
|---|---|---|
| Name: | (2R,4E)-4-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-5-oxopentan-2-yl acetate | |
| Description: | ||
| Labels: | Set1 | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H20Cl2O4/c1-13(27-14(2)24)10-17(11-16-4-7-18(22)12-20(16)23)21(25)15-5-8-19(26-3)9-6-15/h4-9,11-13H,10H2,1-3H3/b17-11+/t13-/m1/s1 |
Properties
NB4_pIC50: pIC50 data against the NB4 cell line [log(1/umol)]
| Value | Source or prediction |
|---|---|
| 4.4342 |
experimental value |
| 4.3588 |
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 |
|---|---|
| 4.3947 |
experimental value |
| 4.1950 |
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 |
| 4.1301 |
Eq3: Activity against MCF-7 with Set 1 (Training set) |