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: | T17 | |
|---|---|---|
| Name: | CHEMBL3759421 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H38N2O7/c1-4-5-6-7-8-9-10-12-17-27-20-31(19-18-25(21-38-23(2)33)22-39-24(3)34)30(37)32(29(27)36)28(35)26-15-13-11-14-16-26/h11,13-16,20,25H,4-10,18-19,21-22H2,1-3H3 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.49 |
Meščić, A.; Harej, A.; Klobučar, M.; Glavač, D.; Cetina, M.; Pavelić, S. K.; Raić-Malić, S. Discovery of New Acid Ceramidase-Targeted Acyclic 5-Alkynyl and 5-Heteroaryl Uracil Nucleosides. ACS Medicinal Chemistry Letters 2015, 6, 1150–1155. https://doi.org/10.1021/acsmedchemlett.5b00298 |
| 4.29211 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |