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: | T21 | |
|---|---|---|
| Name: | CHEMBL241981 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H32N2O7/c1-2-3-6-15-25(35)27-18-24-19-34(32(37)33-30(24)40-27)17-16-26-28(38-20-22-11-7-4-8-12-22)29(31(36)41-26)39-21-23-13-9-5-10-14-23/h4-5,7-14,16,18-19,25,35H,2-3,6,15,17,20-21H2,1H3/b26-16-/t25-/m0/s1 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.22 |
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 |
| 4.2947 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |