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: | T33 | |
|---|---|---|
| Name: | CHEMBL245206 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C37H34N2O6/c1-2-3-6-11-26-16-18-29(19-17-26)32-22-30-23-39(37(41)38-35(30)44-32)21-20-31-33(42-24-27-12-7-4-8-13-27)34(36(40)45-31)43-25-28-14-9-5-10-15-28/h4-5,7-10,12-20,22-23H,2-3,6,11,21,24-25H2,1H3/b31-20- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.85 |
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. http://dx.doi.org/10.1021/jm070324z |
| 4.83333 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |