CI-1040   Click here for help

GtoPdb Ligand ID: 5676

Synonyms: CI 1040 | CI1040 | PD-184352 | PD184352
Compound class: Synthetic organic
Comment: CI-1040 is an investigational MEK1/2 inhibitor [1], which acts as a negative allosteric modulator of kinase activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 50.36
Molecular weight 477.98
XLogP 5.97
No. Lipinski's rules broken 1
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Canonical SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1
Isomeric SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1
InChI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
Bioactivity Comments
CI-1040 inhibits colon cancer xenograft growth by 80% [3].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase 1 Primary target of this compound Hs Allosteric modulator Negative 6.9 pKd - 2
pKd 6.9 (Kd 1.2x10-7 M) [2]
mitogen-activated protein kinase kinase 1 Oc Allosteric modulator Negative 6.5 pIC50 - 1
pIC50 6.5 (IC50 3x10-7 M) [1]