compound 18 [PMID: 20873740]   Click here for help

GtoPdb Ligand ID: 8191

Compound class: Synthetic organic
Comment: Compound 18 was identified in a medicinal chemistry study to identify novel inhibitors of cell division cycle 7 (Cdc7) kinase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 110.68
Molecular weight 279.11
XLogP 1.67
No. Lipinski's rules broken 0
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Canonical SMILES Nc1nccc(n1)c1[nH]c(c(c1)C(=O)N)c1ccccc1
Isomeric SMILES Nc1nccc(n1)c1[nH]c(c(c1)C(=O)N)c1ccccc1
InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
Bioactivity Comments
The interactions in the tabel below are the three with lowest IC50 values. All other tested interactions had IC50s > 800nM [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cell division cycle 7 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.2x10-8 M) [1]
cyclin dependent kinase 9 Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.94x10-7 M) [1]
TAO kinase 1 Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 4.2x10-7 M) [1]