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: | T05 | |
|---|---|---|
| Name: | CHEMBL3288102 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H34N2O6/c1-21-25(28(19-32-2)27(31)29(20-33-3)26(21)30)14-24(17-34-15-22-10-6-4-7-11-22)18-35-16-23-12-8-5-9-13-23/h4-13,24H,14-20H2,1-3H3 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 6.52 |
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 |
| 6.51964 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |