zapnometinib   Click here for help

GtoPdb Ligand ID: 11679

Synonyms: ATR-002 | ATR002 | PD-0184264 | PD0184264
Compound class: Synthetic organic
Comment: We obtained the chemical structure for zapnometinib from WHO Proposed list 125 of July 2021. This mapped to PubChem CID 10112191, and via ChEMBL to the MEK serine/threonine protein kinases inhibitor PD-0184264 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 49.33
Molecular weight 408.92
XLogP 5.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)O
Isomeric SMILES Clc1c(Nc2c(C(=O)O)ccc(c2F)F)ccc(c1)I
InChI InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
InChI Key XCNBGWKQXRQKSA-UHFFFAOYSA-N
Bioactivity Comments
We have associated the IC50 for zapnometinib (PD-0184264) from [1] to human MEK1, although it is unclear which enzyme isoform and/or which species was used to generate this value.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase 1 Hs Inhibitor Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 5.73x10-9 M) [1]