Zukic, S.; Ivanova, L.; Zusinaite, E.; Merits, A.; Maran, U. Discovery of a Novel Phthalazine-Based VEGFR-2 Inhibitor by Machine Learning Analysis of Diverse Chemical Space with Favorable Pharmacophores and Its Evaluation in Glioblastoma Cell Lines. Results in Chemistry, Under revision
Compound
| ID: | 52 | |
|---|---|---|
| Name: | Compound 52 | |
| Description: | Original numeration in publication: 4a | |
| Labels: | Training_set, Coumarins | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H18N2O4/c1-13-9-19(23)25-17-10-15(7-8-16(13)17)24-12-18(22)21-20-11-14-5-3-2-4-6-14/h2-10,20H,11-12H2,1H3,(H,21,22) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.44 |
Ahmed, E. Y.; Abdel Latif, N. A.; El-Mansy, M. F. a. E., W. S.; Abdelhafez, O. M. VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents. Bioorg. Med. Chem. 2020, 28, 115328. https://doi.org/10.1016/j.bmc.2020.115328 |
| 7.41344 |
Eq1: VEGFR-2 inhibition (Data used to train model) |