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: | T22 | |
|---|---|---|
| Name: | CHEMBL266328 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C34H36N2O6/c1-2-3-4-5-6-7-8-15-20-28-23-36(34(39)35-32(28)37)22-21-29-30(40-24-26-16-11-9-12-17-26)31(33(38)42-29)41-25-27-18-13-10-14-19-27/h9-14,16-19,21,23H,2-8,22,24-25H2,1H3,(H,35,37,39)/b29-21- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.25 |
Gazivoda, T.; Šokčević, M.; Kralj, M.; Šuman, L.; Pavelić, K.; De Clercq, E.; Andrei, G.; Snoeck, R.; Balzarini, J.; Mintas, M.; Raić-Malić, S. Synthesis and Antiviral and Cytostatic Evaluations of the New C-5 Substituted Pyrimidine and Furo[2,3-d]pyrimidine 4‘,5‘-Didehydro-L-ascorbic Acid Derivatives. Journal of Medicinal Chemistry 2007, 50, 4105–4112. https://doi.org/10.1021/jm070324z |
| 4.71519 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |