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: | 168 | |
|---|---|---|
| Name: | Compound 168 | |
| Description: | Original numeration in publication: 8 | |
| Labels: | Training_set, Thiazolidine-2, 4-dione | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H20ClN3O4S/c1-2-11-24-20(28)15-5-9-17(10-6-15)25-19(27)13-26-21(29)18(31-22(26)30)12-14-3-7-16(23)8-4-14/h3-10,12H,2,11,13H2,1H3,(H,24,28)(H,25,27)/b18-12- |
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 |
| 6.73431 |
Eq1: VEGFR-2 inhibition (Data used to train model) |