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: | T01 | |
|---|---|---|
| Name: | CHEMBL3288100 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H30N2O5/c1-19-23(27(18-30-2)25(29)26-24(19)28)13-22(16-31-14-20-9-5-3-6-10-20)17-32-15-21-11-7-4-8-12-21/h3-12,22H,13-18H2,1-2H3,(H,26,28,29) |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.53 |
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 |
| 4.5671 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |