CTEP   Click here for help

GtoPdb Ligand ID: 6409

Synonyms: compound 3 [PMID: 25565255]
Compound class: Synthetic organic
Comment: CTEP is a negative allosteric modulator (NAM) of the glutamate metabotropic receptor 5 (mGlu5) GPCR [1-2]. Structurally, CTEP and basimglurant and are analogues. CTEP has a notably longer half-life in rodents (49 hours) than basimglurant (~10 hours), so is better suited for rodents studies requiring chronic exposure/treatment.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 39.42
Molecular weight 391.07
XLogP 5.85
No. Lipinski's rules broken 1
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Canonical SMILES Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
Isomeric SMILES Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Mm Allosteric modulator Negative 8.0 pKi - 2
pKi 8.0 (Ki 9.5x10-9 M) [2]
mGlu5 receptor Rn Allosteric modulator Negative 7.9 pKi - 2
pKi 7.9 (Ki 1.26x10-8 M) [2]
mGlu5 receptor Hs Allosteric modulator Negative 7.7 – 7.8 pKi - 1-2
pKi 7.7 – 7.8 (Ki 2x10-8 – 1.64x10-8 M) [1-2]
mGlu5 receptor Hs Allosteric modulator Negative 7.9 – 8.2 pIC50 - 2
pIC50 7.9 – 8.2 (IC50 1.14x10-8 – 6.4x10-9 M) [2]