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: | 172 | |
|---|---|---|
| Name: | Compound 172 | |
| Description: | Original numeration in publication: 12 | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C27H20ClN3O6S/c1-37-26(35)18-6-12-21(13-7-18)30-24(33)17-4-10-20(11-5-17)29-23(32)15-31-25(34)22(38-27(31)36)14-16-2-8-19(28)9-3-16/h2-14H,15H2,1H3,(H,29,32)(H,30,33)/b22-14- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.77 |
El-Adl, K.; El-Helby, A.-G. A.; Sakr, H. a. A., R. R.; Mahdy, H. A.; Nasser, M. a. A., H. S.; El-Hddad, S. S. A. Design, synthesis, molecular docking, anticancer evaluations, and in silico pharmacokinetic studies of novel 5-[(4-chloro/2,4-dichloro)benzylidene]thiazolidine-2,4-dione derivatives as VEGFR-2 inhibitors. Arch. Pharm. (Weinheim) 2021, 354, e2000279. https://doi.org/10.1002/ardp.202000279 |
| 6.73131 |
Eq1: VEGFR-2 inhibition (Data used to train model) |