SB 218078   Click here for help

GtoPdb Ligand ID: 6037

Synonyms: SB-218078
Compound class: Synthetic organic
Comment: SB 218078 inhibits activity of checkpoint kinase 1 (CHK1). It is compound 10 in [4] and was originally described as a PKC inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 69.02
Molecular weight 393.11
XLogP 6.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4C2OC(n3c3c1cccc3)CC2
Isomeric SMILES O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4C2OC(n3c3c1cccc3)CC2
InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
InChI Key OTPNDVKVEAIXTI-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
checkpoint kinase 1 Primary target of this compound Hs Inhibitor Inhibition 7.8 pIC50 - 3
pIC50 7.8 (IC50 1.5x10-8 M) [3]