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: | T39 | |
|---|---|---|
| Name: | CHEMBL244769 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C37H34N2O6/c1-2-3-6-11-27-16-18-28(19-17-27)20-21-31-24-39(37(42)38-35(31)40)23-22-32-33(43-25-29-12-7-4-8-13-29)34(36(41)45-32)44-26-30-14-9-5-10-15-30/h4-5,7-10,12-19,22,24H,2-3,6,11,23,25-26H2,1H3,(H,38,40,42)/b32-22- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 5.52 |
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 |
| 4.90674 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |