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: | 3 | |
|---|---|---|
| Name: | Compound 3 | |
| Description: | Original numeration in publication: 5e | |
| Labels: | Training_set, Benzoxazoles | |
| CAS: | ||
| InChi Code: | InChI=1S/C24H28N4O5S2/c1-16-7-12-21-20(15-16)27-24(33-21)34-14-13-22(29)25-18-8-10-19(11-9-18)35(31,32)28-23(30)26-17-5-3-2-4-6-17/h7-12,15,17H,2-6,13-14H2,1H3,(H,25,29)(H2,26,28,30) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 7.15 |
El-Helby, A.-G. A.; Sakr, H.; Eissa, I. H. a. A., H.; Al-Karmalawy, A. A.; El-Adl, K. Design, synthesis, molecular docking, and anticancer activity of benzoxazole derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2019, 352, e1900113. https://doi.org/10.1002/ardp.201900113 |
| 6.82987 |
Eq1: VEGFR-2 inhibition (Data used to train model) |