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: | 63 | |
|---|---|---|
| Name: | Compound 63 | |
| Description: | Original numeration in publication: 18 | |
| Labels: | Training_set, Pyridines | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H12BrN3O2/c18-14-7-3-1-6-12(14)10-20-21-17(22)13-9-11-5-2-4-8-15(11)23-16(13)19/h1-10,19H,(H,21,22)/b19-16?,20-10+ |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.8 |
Saleh, N. M.; Abdel-Rahman, A. A.-H.; Omar, A. M. a. K., M. M.; El-Adl, K. Pyridine-derived VEGFR-2 inhibitors: Rational design, synthesis, anticancer evaluations, in silico ADMET profile, and molecular docking. Arch. Pharm. (Weinheim) 2021, 354, e2100085. https://doi.org/10.1002/ardp.202100085 |
| 5.33301 |
Eq1: VEGFR-2 inhibition (Data used to train model) |