PF-04905428   Click here for help

GtoPdb Ligand ID: 9062

Synonyms: CE-224,535 | CE-224535 | compound 3 [PMID: 21782426] | compound 33 [PMID: 21565499]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-04905428 is an investigational purinergic receptor 2 (P2X7) antagonist [2,4], with potential antiinflammatory action in various conditions such as arthritis, allergies, asthma, COPD, autoimmune diseases and other disorders.. PF-04905428 is one of the compounds claimed in patent US6974812 [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 8
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 135.16
Molecular weight 480.18
XLogP 2.51
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COCC(Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O
Isomeric SMILES COC[C@@H](Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O
InChI InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1
Bioactivity Comments
PF-04905428 was tested for its ability to inhibit lL-1β release from ATP-stimulated monocytes. This assay provides an IC50 of 1.3nM [4]. We have tagged P2X7 receptor as the primary molecular target based on details in [2] and [1], despite neither of these publications containing a bona fide affinity value for PF-04905428 binding.
The selectivity of PF-04905428 for the human P2X7 receptor precludes its evaluation in rodent disease models.
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2X7 Primary target of this compound Hs Antagonist Antagonist - - - 1-2