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: | T38 | |
|---|---|---|
| Name: | CHEMBL389565 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C36H32N2O6/c1-2-3-10-26-15-17-27(18-16-26)19-20-30-23-38(36(41)37-34(30)39)22-21-31-32(42-24-28-11-6-4-7-12-28)33(35(40)44-31)43-25-29-13-8-5-9-14-29/h4-9,11-18,21,23H,2-3,10,22,24-25H2,1H3,(H,37,39,41)/b31-21- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 5.4 |
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 |
| 5.0946 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |