NKY80   Click here for help

GtoPdb Ligand ID: 5233

Synonyms: adenylyl cyclase type V Inhibitor | NKY 80 | NKY-80
Compound class: Synthetic organic
Comment: NKY80 is an adenine-like small molecule which acts as an adenylyl cyclase inhibitor, exhibiting modest selectivity for AC5/6 over other adenylyl cyclase isoforms [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 82.01
Molecular weight 229.09
XLogP -0.28
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncc2c(n1)CC(CC2=O)c1ccco1
Isomeric SMILES Nc1ncc2c(n1)CC(CC2=O)c1ccco1
InChI InChI=1S/C12H11N3O2/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
adenylyl cyclase 5 Primary target of this compound Hs Inhibitor Inhibition 5.2 pIC50 - 1-2
pIC50 5.2 [1-2]
adenylyl cyclase 6 Hs Inhibitor Inhibition 4.8 pIC50 - 1
pIC50 4.8 [1]