HTH-02-006   Click here for help

GtoPdb Ligand ID: 11085

Compound class: Synthetic organic
Comment: HTH-02-006 is a reversible small-molecule inhibitor of the Hippo pathway kinase, NUAK2 [3]. It can be used as a tool compound to investigate the role of NUAK2 in cancer and other Hippo pathway-associated biological processes [1-2]. HTH-02-006 is a derivative of the prototype NUAK inhibitor WZ4003. It is active in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 588.13
XLogP 4.34
No. Lipinski's rules broken 0
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Canonical SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1I)Nc1ccc(cc1OC)N1CCN(CC1)C
Isomeric SMILES CCC(=O)Nc1cccc(c1)Oc1nc(ncc1I)Nc1ccc(cc1OC)N1CCN(CC1)C
InChI InChI=1S/C25H29IN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
Bioactivity Comments
KINOMEscan® revealed potential off-targets. The top wild-type kinase hits in the selectivity screen were FAK, NUAK1, FLT3, ULK2, STK33, PHKG2, CLK4, GCN2-KD2, ULK1, NUAK2, DAPK3 and TTK.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
NUAK family kinase 1 Hs Inhibitor Inhibition 8.1 pIC50 - 3
pIC50 8.1 (IC50 8x10-9 M) [3]
Description: Determined in a radioactive (33P-ATP) filter-binding assay.
NUAK family, SNF1-like kinase, 2 Hs Inhibitor Inhibition 6.9 pIC50 - 3
pIC50 6.9 (IC50 1.26x10-7 M) [3]
Description: Determined in a radioactive (33P-ATP) filter-binding assay.