Zukić, S.; Osmanović, A.; Harej, A.; Kraljević Pavelić, S.; Špirtović-Halilović, S.; Veljović, E.; Roca, S.; Trifunović, S.; Završnik, D.; Maran, U. Data driven modelling of substituted pyrimidine and uracil-based derivatives validated with newly synthesized and antiproliferative evaluated compounds. Int. J. Mol. Sci. 2024, 25, 9390
Compound
| ID: | T04 | |
|---|---|---|
| Name: | CHEMBL3288099 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H28N2O4/c1-27-23-14-22(25-24(26-23)28-2)13-21(17-29-15-19-9-5-3-6-10-19)18-30-16-20-11-7-4-8-12-20/h3-12,14,21H,13,15-18H2,1-2H3 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 5.46 |
Gazivoda Kraljević, T.; Ilić, N.; Stepanić, V.; Sappe, L.; Petranović, J.; Kraljević Pavelić, S.; Raić-Malić, S. Synthesis and in vitro antiproliferative evaluation of novel N-alkylated 6-isobutyl- and propyl pyrimidine derivatives. Bioorganic & Medicinal Chemistry Letters 2014, 24, 2913–2917. https://doi.org/10.1016/j.bmcl.2014.04.079 |
| 5.4548 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |