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: | T32 | |
|---|---|---|
| Name: | CHEMBL245204 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C33H26N2O6/c1-23-12-14-24(15-13-23)16-17-27-20-35(33(38)34-31(27)36)19-18-28-29(39-21-25-8-4-2-5-9-25)30(32(37)41-28)40-22-26-10-6-3-7-11-26/h2-15,18,20H,19,21-22H2,1H3,(H,34,36,38)/b28-18- |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.85 |
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 |
| 5.07792 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |