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: | T16 | |
|---|---|---|
| Name: | CHEMBL3758416 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C28H25BrN2O7/c1-19(32)37-17-22(18-38-20(2)33)14-15-30-16-24(11-8-21-9-12-25(29)13-10-21)27(35)31(28(30)36)26(34)23-6-4-3-5-7-23/h3-7,9-10,12-13,16,22H,14-15,17-18H2,1-2H3 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.33 |
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 |
| 4.23949 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |