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: | 154 | |
|---|---|---|
| Name: | Compound 154 | |
| Description: | Original numeration in publication: 5d | |
| Labels: | Test_set, Phthalazines | |
| CAS: | ||
| InChi Code: | InChI=1S/C29H19Cl2N3O/c30-25-11-6-12-26(31)24(25)17-18-27(35)19-13-15-21(16-14-19)32-29-23-10-5-4-9-22(23)28(33-34-29)20-7-2-1-3-8-20/h1-18H,(H,32,34)/b18-17+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.06 |
Khedr, F.; Ibrahim, M.-K.; Eissa, I. H. a. A., H. S.; El-Adl, K. Phthalazine-based VEGFR-2 inhibitors: Rationale, design, synthesis, in silico, ADMET profile, docking, and anticancer evaluations. Arch. Pharm. (Weinheim) 2021, 354, e2100201. https://doi.org/10.1002/ardp.202100201 |
| 5.87676 |
Eq1: VEGFR-2 inhibition (Data used to validate model) |