compound 12p [Larson et al., 2017]   Click here for help

GtoPdb Ligand ID: 9690

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 12p is a selective agonist of Toll-like receptor 8 (TLR8) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.05
Molecular weight 341.19
XLogP 2.42
No. Lipinski's rules broken 0
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Canonical SMILES NCCn1c(CCCC)nc2c1c1ccc(cc1nc2N)C(=O)OC
Isomeric SMILES NCCn1c(CCCC)nc2c1c1ccc(cc1nc2N)C(=O)OC
InChI InChI=1S/C18H23N5O2/c1-3-4-5-14-22-15-16(23(14)9-8-19)12-7-6-11(18(24)25-2)10-13(12)21-17(15)20/h6-7,10H,3-5,8-9,19H2,1-2H3,(H2,20,21)
Bioactivity Comments
Compound 12p induces greater cytokine release from human peripheral blood mononuclear cells compared to TLR7-selective compounds [1].
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TLR8 Primary target of this compound Hs Agonist Agonist 5.3 pEC50 - 1
pEC50 5.3 (EC50 4.98x10-6 M) [1]