EMD-386088   Click here for help

GtoPdb Ligand ID: 8428

Synonyms: compound 18 [PMID 16055331] | EMD 386088 | EMD386088
Compound class: Synthetic organic
Comment: This compound was discovered as the result of a medicinal chemistry programme directed towards the design and synthesis of new tool compounds which are potent and selective 5-HT6 receptor agonists [1]. Such a tool compound could be used to investigate the in vivo functional role of 5-HT6 receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 27.82
Molecular weight 246.09
XLogP 2.87
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
Isomeric SMILES Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
InChI InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
Bioactivity Comments
The pharmacological profile of EMD 386088 across 5-HT receptor subtypes is provided by Mattson et al. (2005; Table 4) [1].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT6 receptor Primary target of this compound Hs Agonist Agonist 8.1 pIC50 - 1
pIC50 8.1 (IC50 7.4x10-9 M) [1]