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: | 169 | |
|---|---|---|
| Name: | Compound 169 | |
| Description: | Original numeration in publication: 9 | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H22ClN3O4S/c1-2-3-12-25-21(29)16-6-10-18(11-7-16)26-20(28)14-27-22(30)19(32-23(27)31)13-15-4-8-17(24)9-5-15/h4-11,13H,2-3,12,14H2,1H3,(H,25,29)(H,26,28)/b19-13- |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 6.64 |
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 |
| 6.65675 |
Eq1: VEGFR-2 inhibition (Data used to train model) |