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: | T36 | |
|---|---|---|
| Name: | CHEMBL397899 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C36H32N2O6/c1-2-3-10-25-15-17-28(18-16-25)31-21-29-22-38(36(40)37-34(29)43-31)20-19-30-32(41-23-26-11-6-4-7-12-26)33(35(39)44-30)42-24-27-13-8-5-9-14-27/h4-9,11-19,21-22H,2-3,10,20,23-24H2,1H3/b30-19- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.96 |
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 |
| 4.99763 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |