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: | T06 | |
|---|---|---|
| Name: | CHEMBL3758886 | |
| Description: | ||
| Labels: | Train | |
| CAS: | ||
| InChi Code: | InChI=1S/C33H36N2O7/c1-4-5-7-10-26-13-15-27(16-14-26)17-18-30-21-34(20-19-28(22-41-24(2)36)23-42-25(3)37)33(40)35(32(30)39)31(38)29-11-8-6-9-12-29/h6,8-9,11-16,21,28H,4-5,7,10,19-20,22-23H2,1-3H3 |
Properties
pIC50: Antiproliferative activity [-log(uM)] i
| Value | Source or prediction |
|---|---|
| 4.1 |
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. http://dx.doi.org/10.1021/acsmedchemlett.5b00298 |
| 4.3882 |
Eq.1: QSAR model for for antiproliferative activity for HeLa cells (Training set) |