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: | 186 | |
|---|---|---|
| Name: | Compound 186 | |
| Description: | Original numeration in publication: 8b | |
| Labels: | Test_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C25H25N5S/c1-2-3-17-26-25(31)28-20-15-13-19(14-16-20)27-24-22-12-8-7-11-21(22)23(29-30-24)18-9-5-4-6-10-18/h4-16H,2-3,17H2,1H3,(H,27,30)(H2,26,28,31) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.62 |
El-Adl, K.; Ibrahim, M.-K.; Khedr, F. a. A., H. S.; Eissa, I. H. N-Substituted-4-phenylphthalazin-1-amine-derived VEGFR-2 inhibitors: Design, synthesis, molecular docking, and anticancer evaluation studies. Arch. Pharm. (Weinheim) 2021, 354, e2000219. https://doi.org/10.1002/ardp.202000219 |
| 6.42386 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |