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: | T25 | |
|---|---|---|
| Name: | CHEMBL397657 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H32N2O6/c1-2-3-4-11-16-26-19-25-20-34(32(36)33-30(25)39-26)18-17-27-28(37-21-23-12-7-5-8-13-23)29(31(35)40-27)38-22-24-14-9-6-10-15-24/h5-10,12-15,17,19-20H,2-4,11,16,18,21-22H2,1H3/b27-17- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.7 |
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 |
| 4.69519 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |