NG-25   Click here for help

GtoPdb Ligand ID: 8074

Synonyms: NG25
PDB Ligand
Compound class: Synthetic organic
Comment: NG-25 is an experimental inhibitor of several protein kinease, including mitogen-activated protein kinase kinase kinase 7 (TAK1, aka TGF-β-activated kinase 1), but it is not selective. Results from a screening set are provided by Tan et al (2015) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 73.49
Molecular weight 537.24
XLogP 5.07
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ccnc2c1cc[nH]2)C
Isomeric SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ccnc2c1cc[nH]2)C
InChI InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
Bioactivity Comments
NG-25 induces apoptotic cytotoxicity against renal cell carcinoma (RCC) cells (786-O cells and A489 cells) in vitro, suggesting that TAK1 may be a target for therapeutic intervention in RCC [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LYN proto-oncogene, Src family tyrosine kinase Hs Inhibitor Inhibition 7.9 pIC50 - 2
pIC50 7.9 (IC50 1.29x10-8 M) [2]
mitogen-activated protein kinase kinase kinase kinase 2 Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2.17x10-8 M) [2]
C-terminal Src kinase Hs Inhibitor Inhibition 7.3 pIC50 - 2
pIC50 7.3 (IC50 5.64x10-8 M) [2]
SRC proto-oncogene, non-receptor tyrosine kinase Hs Inhibitor Inhibition 6.9 pIC50 - 2
pIC50 6.9 (IC50 1.13x10-7 M) [2]
mitogen-activated protein kinase kinase kinase 7 Hs Inhibitor Inhibition 6.8 pIC50 - 2
pIC50 6.8 (IC50 1.49x10-7 M) [2]